Molecule SMILES: COC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 3.73852, 1.3928, 1.25253
Dipole moment mu (Debye): 1.2823
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1052.3423
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -422.965545
Internal energy at 298.15 K (Hartree): -422.957966
Enthalpy at 298.15 K (Hartree): -422.957022
Free energy at 298.15 K (Hartree): -422.997478
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1823.6999137771
Atomization energy at 298.15 K (kcal/mol): -1835.830917765
Atomization enthalpy at 298.15 K (kcal/mol): -1846.499825783
Atomization free energy at 298.15 K (kcal/mol): -1694.2272368251