Molecule SMILES: C[NH+]1CCC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.07441, 1.19689, 1.06745
Dipole moment mu (Debye): 5.6936
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1206.6967
Zero-point vibrational energy (Hartree): 0.172903
Internal energy at 0 K (Hartree): -440.32864
Internal energy at 298.15 K (Hartree): -440.320098
Enthalpy at 298.15 K (Hartree): -440.319154
Free energy at 298.15 K (Hartree): -440.362032
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1902.5985028741
Atomization energy at 298.15 K (kcal/mol): -1915.0131409301
Atomization enthalpy at 298.15 K (kcal/mol): -1926.2750449531
Atomization free energy at 298.15 K (kcal/mol): -1767.0477737481