Molecule SMILES: O=CC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.80102, 1.19901, 0.9988
Dipole moment mu (Debye): 2.3946
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1160.4082
Zero-point vibrational energy (Hartree): 0.135127
Internal energy at 0 K (Hartree): -458.934126
Internal energy at 298.15 K (Hartree): -458.926176
Enthalpy at 298.15 K (Hartree): -458.925231
Free energy at 298.15 K (Hartree): -458.967216
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1667.6509756571
Atomization energy at 298.15 K (kcal/mol): -1677.771440809
Atomization enthalpy at 298.15 K (kcal/mol): -1687.253729308
Atomization free energy at 298.15 K (kcal/mol): -1552.0192647181