Molecule SMILES: O=C1CC2COCC2=C1
Rotational constants A, B, C (GHz): 4.29557, 1.20308, 0.98285
Dipole moment mu (Debye): 2.2961
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1153.5519
Zero-point vibrational energy (Hartree): 0.137976
Internal energy at 0 K (Hartree): -421.861147
Internal energy at 298.15 K (Hartree): -421.853956
Enthalpy at 298.15 K (Hartree): -421.853012
Free energy at 298.15 K (Hartree): -421.893021
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1758.5318491091
Atomization energy at 298.15 K (kcal/mol): -1769.1292211011
Atomization enthalpy at 298.15 K (kcal/mol): -1778.612137109
Atomization free energy at 298.15 K (kcal/mol): -1642.393110898