Molecule SMILES: OC12CC1OC2C1CO1
Rotational constants A, B, C (GHz): 3.16647, 1.30806, 1.21118
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1075.9194
Zero-point vibrational energy (Hartree): 0.134622
Internal energy at 0 K (Hartree): -458.880137
Internal energy at 298.15 K (Hartree): -458.872154
Enthalpy at 298.15 K (Hartree): -458.87121
Free energy at 298.15 K (Hartree): -458.91272
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1633.7723922561
Atomization energy at 298.15 K (kcal/mol): -1643.872149611
Atomization enthalpy at 298.15 K (kcal/mol): -1653.355065619
Atomization free energy at 298.15 K (kcal/mol): -1517.822534254