Molecule SMILES: CC12CC1(O)C(=O)C=C2
Rotational constants A, B, C (GHz): 2.57937, 1.74912, 1.2724
Dipole moment mu (Debye): 2.9406
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1011.4099
Zero-point vibrational energy (Hartree): 0.135064
Internal energy at 0 K (Hartree): -421.845171
Internal energy at 298.15 K (Hartree): -421.836914
Enthalpy at 298.15 K (Hartree): -421.83597
Free energy at 298.15 K (Hartree): -421.877512
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1748.5067653251
Atomization energy at 298.15 K (kcal/mol): -1758.435212723
Atomization enthalpy at 298.15 K (kcal/mol): -1767.918128731
Atomization free energy at 298.15 K (kcal/mol): -1632.6610738171