Molecule SMILES: CC1C(O)CC1(C)CO
Rotational constants A, B, C (GHz): 2.55049, 1.15673, 0.9684
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1329.1285
Zero-point vibrational energy (Hartree): 0.203672
Internal energy at 0 K (Hartree): -425.413546
Internal energy at 298.15 K (Hartree): -425.403055
Enthalpy at 298.15 K (Hartree): -425.40211
Free energy at 298.15 K (Hartree): -425.448246
Heat capacity at 298.15 K (cal/mol K): 39.796
Atomization energy at 0 K (kcal/mol): -2104.1393334581
Atomization energy at 298.15 K (kcal/mol): -2117.997242214
Atomization enthalpy at 298.15 K (kcal/mol): -2131.037506743
Atomization free energy at 298.15 K (kcal/mol): -1949.661050365