Molecule SMILES: CC1C=CCOC1C=O
Rotational constants A, B, C (GHz): 2.63854, 1.44892, 1.07678
Dipole moment mu (Debye): 3.6357
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1149.0022
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -423.036284
Internal energy at 298.15 K (Hartree): -423.027617
Enthalpy at 298.15 K (Hartree): -423.026673
Free energy at 298.15 K (Hartree): -423.069677
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1868.0892729281
Atomization energy at 298.15 K (kcal/mol): -1879.5375471241
Atomization enthalpy at 298.15 K (kcal/mol): -1890.2064551421
Atomization free energy at 298.15 K (kcal/mol): -1739.5327591161