Molecule SMILES: C[NH+]1CCC(=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.44244, 1.06549, 0.88479
Dipole moment mu (Debye): 15.1179
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1310.9005
Zero-point vibrational energy (Hartree): 0.148619
Internal energy at 0 K (Hartree): -439.056616
Internal energy at 298.15 K (Hartree): -439.047841
Enthalpy at 298.15 K (Hartree): -439.046897
Free energy at 298.15 K (Hartree): -439.091371
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1732.2436145721
Atomization energy at 298.15 K (kcal/mol): -1742.7349375431
Atomization enthalpy at 298.15 K (kcal/mol): -1752.810849556
Atomization free energy at 298.15 K (kcal/mol): -1610.9191419851