Molecule SMILES: OC1CC1CCNC=O
Rotational constants A, B, C (GHz): 4.54329, 0.60535, 0.58656
Dipole moment mu (Debye): 4.4827
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1893.6242
Zero-point vibrational energy (Hartree): 0.170224
Internal energy at 0 K (Hartree): -440.289834
Internal energy at 298.15 K (Hartree): -440.279877
Enthalpy at 298.15 K (Hartree): -440.278933
Free energy at 298.15 K (Hartree): -440.326526
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1878.2473886201
Atomization energy at 298.15 K (kcal/mol): -1889.7741014411
Atomization enthalpy at 298.15 K (kcal/mol): -1901.036005464
Atomization free energy at 298.15 K (kcal/mol): -1744.767439194