Molecule SMILES: O=CC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.26779, 1.50168, 1.49176
Dipole moment mu (Debye): 2.7266
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 947.0341
Zero-point vibrational energy (Hartree): 0.137142
Internal energy at 0 K (Hartree): -421.825055
Internal energy at 298.15 K (Hartree): -421.817946
Enthalpy at 298.15 K (Hartree): -421.817002
Free energy at 298.15 K (Hartree): -421.856749
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1735.8837942811
Atomization energy at 298.15 K (kcal/mol): -1746.532622011
Atomization enthalpy at 298.15 K (kcal/mol): -1756.015538019
Atomization free energy at 298.15 K (kcal/mol): -1619.63210445