Molecule SMILES: CC1C2OC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.37707, 1.34929, 1.30044
Dipole moment mu (Debye): 3.408
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1007.0424
Zero-point vibrational energy (Hartree): 0.136713
Internal energy at 0 K (Hartree): -421.793855
Internal energy at 298.15 K (Hartree): -421.786809
Enthalpy at 298.15 K (Hartree): -421.785865
Free energy at 298.15 K (Hartree): -421.825197
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1716.3055134811
Atomization energy at 298.15 K (kcal/mol): -1726.993874278
Atomization enthalpy at 298.15 K (kcal/mol): -1736.476790286
Atomization free energy at 298.15 K (kcal/mol): -1599.832940482