Molecule SMILES: CC1CC11OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.2993, 1.28323, 1.06906
Dipole moment mu (Debye): 4.8243
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1148.6518
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -421.868106
Internal energy at 298.15 K (Hartree): -421.860201
Enthalpy at 298.15 K (Hartree): -421.859257
Free energy at 298.15 K (Hartree): -421.900547
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1762.8986842401
Atomization energy at 298.15 K (kcal/mol): -1773.0480148061
Atomization enthalpy at 298.15 K (kcal/mol): -1782.5309308141
Atomization free energy at 298.15 K (kcal/mol): -1647.115743632