Molecule SMILES: O=CC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.6984, 1.61208, 1.16607
Dipole moment mu (Debye): 3.5643
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1020.0536
Zero-point vibrational energy (Hartree): 0.11287
Internal energy at 0 K (Hartree): -457.805504
Internal energy at 298.15 K (Hartree): -457.797942
Enthalpy at 298.15 K (Hartree): -457.796997
Free energy at 298.15 K (Hartree): -457.837853
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1587.2821329731
Atomization energy at 298.15 K (kcal/mol): -1595.8689661291
Atomization enthalpy at 298.15 K (kcal/mol): -1604.165262618
Atomization free energy at 298.15 K (kcal/mol): -1484.5563996371