Molecule SMILES: CC1C2C(C)C1(O)C2O
Rotational constants A, B, C (GHz): 2.17968, 1.40985, 1.33096
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1143.0043
Zero-point vibrational energy (Hartree): 0.180913
Internal energy at 0 K (Hartree): -424.169417
Internal energy at 298.15 K (Hartree): -424.159635
Enthalpy at 298.15 K (Hartree): -424.158691
Free energy at 298.15 K (Hartree): -424.203729
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -1951.2888087111
Atomization energy at 298.15 K (kcal/mol): -1963.8145158601
Atomization enthalpy at 298.15 K (kcal/mol): -1975.669415888
Atomization free energy at 298.15 K (kcal/mol): -1809.9380138981