Molecule SMILES: CC1C2CCC2OC1=N
Rotational constants A, B, C (GHz): 2.57148, 1.66024, 1.20735
Dipole moment mu (Debye): 2.9889
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1087.6437
Zero-point vibrational energy (Hartree): 0.172706
Internal energy at 0 K (Hartree): -403.168709
Internal energy at 298.15 K (Hartree): -403.160614
Enthalpy at 298.15 K (Hartree): -403.15967
Free energy at 298.15 K (Hartree): -403.201427
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1938.916213758
Atomization energy at 298.15 K (kcal/mol): -1951.6119758461
Atomization enthalpy at 298.15 K (kcal/mol): -1962.873879869
Atomization free energy at 298.15 K (kcal/mol): -1803.1985672381