Molecule SMILES: CC1C2C3OC3C1C2=O
Rotational constants A, B, C (GHz): 2.74712, 1.76011, 1.39363
Dipole moment mu (Debye): 1.0547
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 957.2837
Zero-point vibrational energy (Hartree): 0.136419
Internal energy at 0 K (Hartree): -421.790284
Internal energy at 298.15 K (Hartree): -421.783029
Enthalpy at 298.15 K (Hartree): -421.782084
Free energy at 298.15 K (Hartree): -421.821823
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1714.0646788421
Atomization energy at 298.15 K (kcal/mol): -1724.621890258
Atomization enthalpy at 298.15 K (kcal/mol): -1734.104178757
Atomization free energy at 298.15 K (kcal/mol): -1597.715725116