Molecule SMILES: CC12OC3C1C2(C)C3=O
Rotational constants A, B, C (GHz): 2.63932, 1.80137, 1.27727
Dipole moment mu (Debye): 3.7924
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1005.1093
Zero-point vibrational energy (Hartree): 0.133684
Internal energy at 0 K (Hartree): -421.786954
Internal energy at 298.15 K (Hartree): -421.778612
Enthalpy at 298.15 K (Hartree): -421.777668
Free energy at 298.15 K (Hartree): -421.819617
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1711.9750738721
Atomization energy at 298.15 K (kcal/mol): -1721.8501830051
Atomization enthalpy at 298.15 K (kcal/mol): -1731.333099013
Atomization free energy at 298.15 K (kcal/mol): -1596.3314402621