Molecule SMILES: CC12OC1C1(CO1)C=C2
Rotational constants A, B, C (GHz): 3.76482, 1.32283, 1.18457
Dipole moment mu (Debye): 3.3489
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1079.9415
Zero-point vibrational energy (Hartree): 0.134827
Internal energy at 0 K (Hartree): -421.791219
Internal energy at 298.15 K (Hartree): -421.783518
Enthalpy at 298.15 K (Hartree): -421.782574
Free energy at 298.15 K (Hartree): -421.823121
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1714.6513997571
Atomization energy at 298.15 K (kcal/mol): -1724.9287421591
Atomization enthalpy at 298.15 K (kcal/mol): -1734.411658167
Atomization free energy at 298.15 K (kcal/mol): -1598.5302317981