Molecule SMILES: O=C1CC2COCC2C1
Rotational constants A, B, C (GHz): 3.21724, 1.30636, 1.12305
Dipole moment mu (Debye): 2.2485
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1117.6882
Zero-point vibrational energy (Hartree): 0.161638
Internal energy at 0 K (Hartree): -423.064369
Internal energy at 298.15 K (Hartree): -423.056803
Enthalpy at 298.15 K (Hartree): -423.055859
Free energy at 298.15 K (Hartree): -423.097525
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1885.7128631931
Atomization energy at 298.15 K (kcal/mol): -1897.8520247981
Atomization enthalpy at 298.15 K (kcal/mol): -1908.520932816
Atomization free energy at 298.15 K (kcal/mol): -1757.0076297481