Molecule SMILES: CC1C2CN3CC3C1O2
Rotational constants A, B, C (GHz): 2.31526, 1.91258, 1.62196
Dipole moment mu (Debye): 2.5638
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 960.3518
Zero-point vibrational energy (Hartree): 0.173515
Internal energy at 0 K (Hartree): -403.092996
Internal energy at 298.15 K (Hartree): -403.085662
Enthalpy at 298.15 K (Hartree): -403.084717
Free energy at 298.15 K (Hartree): -403.124347
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1891.4056248411
Atomization energy at 298.15 K (kcal/mol): -1904.5789212781
Atomization enthalpy at 298.15 K (kcal/mol): -1915.840197792
Atomization free energy at 298.15 K (kcal/mol): -1754.830173518