Molecule SMILES: CC1(O)C2COC1C=C2
Rotational constants A, B, C (GHz): 2.41249, 2.03303, 1.60534
Dipole moment mu (Debye): 0.9811
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 925.5296
Zero-point vibrational energy (Hartree): 0.159862
Internal energy at 0 K (Hartree): -423.016689
Internal energy at 298.15 K (Hartree): -423.008965
Enthalpy at 298.15 K (Hartree): -423.008021
Free energy at 298.15 K (Hartree): -423.048084
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1855.793234073
Atomization energy at 298.15 K (kcal/mol): -1867.833249256
Atomization enthalpy at 298.15 K (kcal/mol): -1878.502157274
Atomization free energy at 298.15 K (kcal/mol): -1725.9829572791