Molecule SMILES: O=CC12OCC1C1CC21
Rotational constants A, B, C (GHz): 2.69687, 1.71647, 1.32945
Dipole moment mu (Debye): 2.7162
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 983.7282
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -421.769059
Internal energy at 298.15 K (Hartree): -421.761683
Enthalpy at 298.15 K (Hartree): -421.760739
Free energy at 298.15 K (Hartree): -421.800947
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1700.7458003171
Atomization energy at 298.15 K (kcal/mol): -1711.227083144
Atomization enthalpy at 298.15 K (kcal/mol): -1720.709999152
Atomization free energy at 298.15 K (kcal/mol): -1584.615847232