Molecule SMILES: COC1CC(O)C1OC
Rotational constants A, B, C (GHz): 2.42639, 1.26099, 1.07113
Dipole moment mu (Debye): 1.949
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1261.6509
Zero-point vibrational energy (Hartree): 0.180386
Internal energy at 0 K (Hartree): -461.320379
Internal energy at 298.15 K (Hartree): -461.310395
Enthalpy at 298.15 K (Hartree): -461.309451
Free energy at 298.15 K (Hartree): -461.355255
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1909.3429696061
Atomization energy at 298.15 K (kcal/mol): -1921.741292428
Atomization enthalpy at 298.15 K (kcal/mol): -1933.596192456
Atomization free energy at 298.15 K (kcal/mol): -1768.090066197