Molecule SMILES: CC1(C)C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.40264, 1.61678, 1.11451
Dipole moment mu (Debye): 1.5556
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1138.3657
Zero-point vibrational energy (Hartree): 0.180802
Internal energy at 0 K (Hartree): -424.151018
Internal energy at 298.15 K (Hartree): -424.141399
Enthalpy at 298.15 K (Hartree): -424.140455
Free energy at 298.15 K (Hartree): -424.185008
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -1939.7432706201
Atomization energy at 298.15 K (kcal/mol): -1952.371261736
Atomization enthalpy at 298.15 K (kcal/mol): -1964.226161764
Atomization free energy at 298.15 K (kcal/mol): -1798.190417909