Molecule SMILES: OC12CC1C=C(C2)C=O
Rotational constants A, B, C (GHz): 3.72394, 1.10991, 0.95492
Dipole moment mu (Debye): 3.3086
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1217.9321
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -421.835395
Internal energy at 298.15 K (Hartree): -421.827378
Enthalpy at 298.15 K (Hartree): -421.826434
Free energy at 298.15 K (Hartree): -421.867872
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1742.3722373411
Atomization energy at 298.15 K (kcal/mol): -1752.4512868991
Atomization enthalpy at 298.15 K (kcal/mol): -1761.934202907
Atomization free energy at 298.15 K (kcal/mol): -1626.611887057