Molecule SMILES: O=CC12OC1C1CC21
Rotational constants A, B, C (GHz): 5.55627, 1.63104, 1.49798
Dipole moment mu (Debye): 3.9405
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 834.6494
Zero-point vibrational energy (Hartree): 0.105687
Internal energy at 0 K (Hartree): -382.462239
Internal energy at 298.15 K (Hartree): -382.455662
Enthalpy at 298.15 K (Hartree): -382.454717
Free energy at 298.15 K (Hartree): -382.493015
Heat capacity at 298.15 K (cal/mol K): 25.029
Atomization energy at 0 K (kcal/mol): -1412.4041597991
Atomization energy at 298.15 K (kcal/mol): -1420.7205365761
Atomization enthalpy at 298.15 K (kcal/mol): -1428.424464569
Atomization free energy at 298.15 K (kcal/mol): -1318.0744968831