Molecule SMILES: CC12CC3(C=O)C1OC23
Rotational constants A, B, C (GHz): 3.64647, 1.30877, 1.08685
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1111.7431
Zero-point vibrational energy (Hartree): 0.133862
Internal energy at 0 K (Hartree): -421.744593
Internal energy at 298.15 K (Hartree): -421.736599
Enthalpy at 298.15 K (Hartree): -421.735654
Free energy at 298.15 K (Hartree): -421.777186
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1685.3931651231
Atomization energy at 298.15 K (kcal/mol): -1695.4866473881
Atomization enthalpy at 298.15 K (kcal/mol): -1704.9689358871
Atomization free energy at 298.15 K (kcal/mol): -1569.705605883