Molecule SMILES: COC1(CC1O)C1CO1
Rotational constants A, B, C (GHz): 2.27287, 1.43849, 1.04295
Dipole moment mu (Debye): 3.5237
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1189.4028
Zero-point vibrational energy (Hartree): 0.156524
Internal energy at 0 K (Hartree): -460.100412
Internal energy at 298.15 K (Hartree): -460.090966
Enthalpy at 298.15 K (Hartree): -460.090022
Free energy at 298.15 K (Hartree): -460.134748
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1771.6543173171
Atomization energy at 298.15 K (kcal/mol): -1782.6131344931
Atomization enthalpy at 298.15 K (kcal/mol): -1793.282042511
Atomization free energy at 298.15 K (kcal/mol): -1643.43352082