Molecule SMILES: N=C1CC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.74621, 1.63045, 1.44108
Dipole moment mu (Debye): 3.3486
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1006.5082
Zero-point vibrational energy (Hartree): 0.175156
Internal energy at 0 K (Hartree): -403.189287
Internal energy at 298.15 K (Hartree): -403.182065
Enthalpy at 298.15 K (Hartree): -403.181121
Free energy at 298.15 K (Hartree): -403.221047
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1951.82909396
Atomization energy at 298.15 K (kcal/mol): -1965.0726714051
Atomization enthalpy at 298.15 K (kcal/mol): -1976.334575428
Atomization free energy at 298.15 K (kcal/mol): -1815.510293818