Molecule SMILES: CC1CC2OC(=O)C=C12
Rotational constants A, B, C (GHz): 3.85065, 1.22576, 1.02191
Dipole moment mu (Debye): 5.3571
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1162.4604
Zero-point vibrational energy (Hartree): 0.136725
Internal energy at 0 K (Hartree): -421.850216
Internal energy at 298.15 K (Hartree): -421.842689
Enthalpy at 298.15 K (Hartree): -421.841745
Free energy at 298.15 K (Hartree): -421.882248
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1751.6725482301
Atomization energy at 298.15 K (kcal/mol): -1762.059077198
Atomization enthalpy at 298.15 K (kcal/mol): -1771.5419932061
Atomization free energy at 298.15 K (kcal/mol): -1635.632956441