Molecule SMILES: CCCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.40204, 0.98118, 0.74205
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1590.1048
Zero-point vibrational energy (Hartree): 0.1939
Internal energy at 0 K (Hartree): -404.369767
Internal energy at 298.15 K (Hartree): -404.359798
Enthalpy at 298.15 K (Hartree): -404.358854
Free energy at 298.15 K (Hartree): -404.405676
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -2064.7392983661
Atomization energy at 298.15 K (kcal/mol): -2078.0362140761
Atomization enthalpy at 298.15 K (kcal/mol): -2090.484110109
Atomization free energy at 298.15 K (kcal/mol): -1917.6530712931