Molecule SMILES: C[NH+]1CCCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.46476, 1.38711, 1.11676
Dipole moment mu (Debye): 5.1835
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1168.6556
Zero-point vibrational energy (Hartree): 0.172564
Internal energy at 0 K (Hartree): -440.326148
Internal energy at 298.15 K (Hartree): -440.317425
Enthalpy at 298.15 K (Hartree): -440.316481
Free energy at 298.15 K (Hartree): -440.360487
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1901.0347504461
Atomization energy at 298.15 K (kcal/mol): -1913.3358093731
Atomization enthalpy at 298.15 K (kcal/mol): -1924.597713396
Atomization free energy at 298.15 K (kcal/mol): -1766.078272343