Molecule SMILES: OC1CCCNC1=O
Rotational constants A, B, C (GHz): 3.06143, 2.08661, 1.31471
Dipole moment mu (Debye): 4.1551
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 914.1199
Zero-point vibrational energy (Hartree): 0.144985
Internal energy at 0 K (Hartree): -401.049962
Internal energy at 298.15 K (Hartree): -401.04272
Enthalpy at 298.15 K (Hartree): -401.041776
Free energy at 298.15 K (Hartree): -401.08141
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1631.9162206341
Atomization energy at 298.15 K (kcal/mol): -1642.480334649
Atomization enthalpy at 298.15 K (kcal/mol): -1651.963878166
Atomization free energy at 298.15 K (kcal/mol): -1517.6436941891