Molecule SMILES: COC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.36349, 1.8112, 1.49015
Dipole moment mu (Debye): 1.6772
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 914.0991
Zero-point vibrational energy (Hartree): 0.153391
Internal energy at 0 K (Hartree): -384.877068
Internal energy at 298.15 K (Hartree): -384.869255
Enthalpy at 298.15 K (Hartree): -384.868311
Free energy at 298.15 K (Hartree): -384.909123
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1672.0278509321
Atomization energy at 298.15 K (kcal/mol): -1683.122837561
Atomization enthalpy at 298.15 K (kcal/mol): -1693.199377083
Atomization free energy at 298.15 K (kcal/mol): -1551.7588484831