Molecule SMILES: OC1COC2CC1C2=O
Rotational constants A, B, C (GHz): 2.18321, 1.94244, 1.51552
Dipole moment mu (Debye): 3.0263
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 940.1192
Zero-point vibrational energy (Hartree): 0.136783
Internal energy at 0 K (Hartree): -458.949971
Internal energy at 298.15 K (Hartree): -458.942364
Enthalpy at 298.15 K (Hartree): -458.94142
Free energy at 298.15 K (Hartree): -458.981985
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1677.5938557621
Atomization energy at 298.15 K (kcal/mol): -1687.929556501
Atomization enthalpy at 298.15 K (kcal/mol): -1697.412472509
Atomization free energy at 298.15 K (kcal/mol): -1561.2869451391