Molecule SMILES: OC12CC(C=C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.96023, 1.61398, 1.37101
Dipole moment mu (Debye): 2.2742
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 964.7503
Zero-point vibrational energy (Hartree): 0.136823
Internal energy at 0 K (Hartree): -421.849689
Internal energy at 298.15 K (Hartree): -421.842452
Enthalpy at 298.15 K (Hartree): -421.841508
Free energy at 298.15 K (Hartree): -421.880951
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1751.3418509871
Atomization energy at 298.15 K (kcal/mol): -1761.910357565
Atomization enthalpy at 298.15 K (kcal/mol): -1771.393273573
Atomization free energy at 298.15 K (kcal/mol): -1634.8190772681