Molecule SMILES: C1CC2OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.36394, 2.74418, 2.0588
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 705.6998
Zero-point vibrational energy (Hartree): 0.13314
Internal energy at 0 K (Hartree): -383.69029
Internal energy at 298.15 K (Hartree): -383.68451
Enthalpy at 298.15 K (Hartree): -383.683566
Free energy at 298.15 K (Hartree): -383.71988
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1555.1655948441
Atomization energy at 298.15 K (kcal/mol): -1565.759201782
Atomization enthalpy at 298.15 K (kcal/mol): -1574.649749294
Atomization free energy at 298.15 K (kcal/mol): -1446.720744482