Molecule SMILES: CCCN1CC1CC=O
Rotational constants A, B, C (GHz): 2.18721, 0.92917, 0.69909
Dipole moment mu (Debye): 2.3293
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1669.0007
Zero-point vibrational energy (Hartree): 0.191681
Internal energy at 0 K (Hartree): -404.328209
Internal energy at 298.15 K (Hartree): -404.317788
Enthalpy at 298.15 K (Hartree): -404.316844
Free energy at 298.15 K (Hartree): -404.365177
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2038.6612793441
Atomization energy at 298.15 K (kcal/mol): -2051.6745609861
Atomization enthalpy at 298.15 K (kcal/mol): -2064.122457019
Atomization free energy at 298.15 K (kcal/mol): -1892.2395843021