Molecule SMILES: OC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.96148, 2.48831, 1.79285
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 776.3086
Zero-point vibrational energy (Hartree): 0.131075
Internal energy at 0 K (Hartree): -383.724086
Internal energy at 298.15 K (Hartree): -383.717228
Enthalpy at 298.15 K (Hartree): -383.716284
Free energy at 298.15 K (Hartree): -383.755018
Heat capacity at 298.15 K (cal/mol K): 26.6
Atomization energy at 0 K (kcal/mol): -1576.372889008
Atomization energy at 298.15 K (kcal/mol): -1586.290041244
Atomization enthalpy at 298.15 K (kcal/mol): -1595.180588756
Atomization free energy at 298.15 K (kcal/mol): -1468.770155724