Molecule SMILES: OC12CC3C1C1OC1C23
Rotational constants A, B, C (GHz): 3.00921, 1.99872, 1.60993
Dipole moment mu (Debye): 2.4375
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 862.4413
Zero-point vibrational energy (Hartree): 0.137849
Internal energy at 0 K (Hartree): -421.758802
Internal energy at 298.15 K (Hartree): -421.75258
Enthalpy at 298.15 K (Hartree): -421.751636
Free energy at 298.15 K (Hartree): -421.788928
Heat capacity at 298.15 K (cal/mol K): 27.015
Atomization energy at 0 K (kcal/mol): -1694.3094405041
Atomization energy at 298.15 K (kcal/mol): -1705.5148687171
Atomization enthalpy at 298.15 K (kcal/mol): -1714.997784725
Atomization free energy at 298.15 K (kcal/mol): -1577.073816561