Molecule SMILES: CC12OC1(CO)CC=C2
Rotational constants A, B, C (GHz): 2.54311, 1.53642, 1.11791
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1128.5652
Zero-point vibrational energy (Hartree): 0.158138
Internal energy at 0 K (Hartree): -423.019223
Internal energy at 298.15 K (Hartree): -423.01047
Enthalpy at 298.15 K (Hartree): -423.009526
Free energy at 298.15 K (Hartree): -423.052588
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1857.3833418791
Atomization energy at 298.15 K (kcal/mol): -1868.7776503011
Atomization enthalpy at 298.15 K (kcal/mol): -1879.446558319
Atomization free energy at 298.15 K (kcal/mol): -1728.8092578151