Molecule SMILES: OC12CC(C1)C=C2C=O
Rotational constants A, B, C (GHz): 2.98252, 1.58973, 1.23323
Dipole moment mu (Debye): 3.7622
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1016.6059
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -421.813329
Internal energy at 298.15 K (Hartree): -421.806009
Enthalpy at 298.15 K (Hartree): -421.805065
Free energy at 298.15 K (Hartree): -421.844996
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1728.5256237471
Atomization energy at 298.15 K (kcal/mol): -1739.0420470781
Atomization enthalpy at 298.15 K (kcal/mol): -1748.524963086
Atomization free energy at 298.15 K (kcal/mol): -1612.256991173