Molecule SMILES: CC1CC=CC1OC=O
Rotational constants A, B, C (GHz): 2.8798, 1.14443, 0.90425
Dipole moment mu (Debye): 4.1707
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1304.6979
Zero-point vibrational energy (Hartree): 0.158822
Internal energy at 0 K (Hartree): -423.064756
Internal energy at 298.15 K (Hartree): -423.0559
Enthalpy at 298.15 K (Hartree): -423.054956
Free energy at 298.15 K (Hartree): -423.099243
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1885.9557091761
Atomization energy at 298.15 K (kcal/mol): -1897.2853841711
Atomization enthalpy at 298.15 K (kcal/mol): -1907.954292189
Atomization free energy at 298.15 K (kcal/mol): -1758.0856902101