Molecule SMILES: CC1C2C(C1O)C2(C)O
Rotational constants A, B, C (GHz): 2.8534, 1.15205, 1.06675
Dipole moment mu (Debye): 0.6146
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1253.2279
Zero-point vibrational energy (Hartree): 0.18032
Internal energy at 0 K (Hartree): -424.190687
Internal energy at 298.15 K (Hartree): -424.181101
Enthalpy at 298.15 K (Hartree): -424.180157
Free energy at 298.15 K (Hartree): -424.224202
Heat capacity at 298.15 K (cal/mol K): 37.31
Atomization energy at 0 K (kcal/mol): -1964.6359251411
Atomization energy at 298.15 K (kcal/mol): -1977.2846240541
Atomization enthalpy at 298.15 K (kcal/mol): -1989.1395240821
Atomization free energy at 298.15 K (kcal/mol): -1822.785005655