Molecule SMILES: CC1=C(C)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.319, 1.5356, 1.32633
Dipole moment mu (Debye): 2.8738
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1066.6044
Zero-point vibrational energy (Hartree): 0.134258
Internal energy at 0 K (Hartree): -421.812547
Internal energy at 298.15 K (Hartree): -421.804051
Enthalpy at 298.15 K (Hartree): -421.803106
Free energy at 298.15 K (Hartree): -421.845729
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1728.0349117091
Atomization energy at 298.15 K (kcal/mol): -1737.8133844561
Atomization enthalpy at 298.15 K (kcal/mol): -1747.2956729551
Atomization free energy at 298.15 K (kcal/mol): -1612.7169552701