Molecule SMILES: OC1(CC2OC12)C1CO1
Rotational constants A, B, C (GHz): 3.24595, 1.36444, 1.18247
Dipole moment mu (Debye): 2.7549
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1059.77
Zero-point vibrational energy (Hartree): 0.13416
Internal energy at 0 K (Hartree): -458.884061
Internal energy at 298.15 K (Hartree): -458.876022
Enthalpy at 298.15 K (Hartree): -458.875078
Free energy at 298.15 K (Hartree): -458.916657
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1636.2347375721
Atomization energy at 298.15 K (kcal/mol): -1646.299354423
Atomization enthalpy at 298.15 K (kcal/mol): -1655.782270431
Atomization free energy at 298.15 K (kcal/mol): -1520.293037187