Molecule SMILES: CC1OC2CC(=O)C=C12
Rotational constants A, B, C (GHz): 3.77044, 1.21042, 1.01335
Dipole moment mu (Debye): 3.0546
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1168.9887
Zero-point vibrational energy (Hartree): 0.135782
Internal energy at 0 K (Hartree): -421.823849
Internal energy at 298.15 K (Hartree): -421.816085
Enthalpy at 298.15 K (Hartree): -421.815141
Free energy at 298.15 K (Hartree): -421.856243
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1735.1270184271
Atomization energy at 298.15 K (kcal/mol): -1745.3648277621
Atomization enthalpy at 298.15 K (kcal/mol): -1754.84774377
Atomization free energy at 298.15 K (kcal/mol): -1619.314584896