Molecule SMILES: CCCC1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.38245, 1.04129, 0.91465
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1440.1512
Zero-point vibrational energy (Hartree): 0.191973
Internal energy at 0 K (Hartree): -404.33127
Internal energy at 298.15 K (Hartree): -404.32088
Enthalpy at 298.15 K (Hartree): -404.319935
Free energy at 298.15 K (Hartree): -404.36704
Heat capacity at 298.15 K (cal/mol K): 37.264
Atomization energy at 0 K (kcal/mol): -2040.5820843931
Atomization energy at 298.15 K (kcal/mol): -2053.6148188141
Atomization enthalpy at 298.15 K (kcal/mol): -2066.062087338
Atomization free energy at 298.15 K (kcal/mol): -1893.408633569