Molecule SMILES: CC1C2C(O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.17081, 1.40312, 1.34541
Dipole moment mu (Debye): 1.3161
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1134.7598
Zero-point vibrational energy (Hartree): 0.180367
Internal energy at 0 K (Hartree): -424.17211
Internal energy at 298.15 K (Hartree): -424.162304
Enthalpy at 298.15 K (Hartree): -424.16136
Free energy at 298.15 K (Hartree): -424.205878
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -1952.978690448
Atomization energy at 298.15 K (kcal/mol): -1965.489337381
Atomization enthalpy at 298.15 K (kcal/mol): -1977.344237409
Atomization free energy at 298.15 K (kcal/mol): -1811.286530739