Molecule SMILES: CC(O)C1C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.62213, 1.29787, 1.03543
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1241.0463
Zero-point vibrational energy (Hartree): 0.180277
Internal energy at 0 K (Hartree): -424.162653
Internal energy at 298.15 K (Hartree): -424.153216
Enthalpy at 298.15 K (Hartree): -424.152272
Free energy at 298.15 K (Hartree): -424.196764
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -1947.044337835
Atomization energy at 298.15 K (kcal/mol): -1959.7865355891
Atomization enthalpy at 298.15 K (kcal/mol): -1971.641435617
Atomization free energy at 298.15 K (kcal/mol): -1805.567413713