Molecule SMILES: O=CC12OC1CC21CC1
Rotational constants A, B, C (GHz): 2.77078, 1.46796, 1.14718
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1087.8244
Zero-point vibrational energy (Hartree): 0.134153
Internal energy at 0 K (Hartree): -421.773089
Internal energy at 298.15 K (Hartree): -421.765062
Enthalpy at 298.15 K (Hartree): -421.764117
Free energy at 298.15 K (Hartree): -421.805817
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1703.2746615871
Atomization energy at 298.15 K (kcal/mol): -1713.347436055
Atomization enthalpy at 298.15 K (kcal/mol): -1722.829724554
Atomization free energy at 298.15 K (kcal/mol): -1587.671816062