Molecule SMILES: OC12CC(C=CC1)C2=O
Rotational constants A, B, C (GHz): 2.40283, 1.879, 1.46949
Dipole moment mu (Debye): 2.1429
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 945.9854
Zero-point vibrational energy (Hartree): 0.136508
Internal energy at 0 K (Hartree): -421.838825
Internal energy at 298.15 K (Hartree): -421.831243
Enthalpy at 298.15 K (Hartree): -421.830299
Free energy at 298.15 K (Hartree): -421.870525
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1744.5245932111
Atomization energy at 298.15 K (kcal/mol): -1754.876609184
Atomization enthalpy at 298.15 K (kcal/mol): -1764.359525192
Atomization free energy at 298.15 K (kcal/mol): -1628.276668434