Molecule SMILES: CC1C2C(O)CC12O
Rotational constants A, B, C (GHz): 2.98068, 1.91995, 1.46222
Dipole moment mu (Debye): 1.428
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 912.1478
Zero-point vibrational energy (Hartree): 0.152605
Internal energy at 0 K (Hartree): -384.902748
Internal energy at 298.15 K (Hartree): -384.894447
Enthalpy at 298.15 K (Hartree): -384.893502
Free energy at 298.15 K (Hartree): -384.934803
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1688.142282052
Atomization energy at 298.15 K (kcal/mol): -1698.9310442891
Atomization enthalpy at 298.15 K (kcal/mol): -1709.006956302
Atomization free energy at 298.15 K (kcal/mol): -1567.873279603