Molecule SMILES: COC1COCC11CO1
Rotational constants A, B, C (GHz): 2.2281, 1.57414, 1.03147
Dipole moment mu (Debye): 1.9812
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1182.7373
Zero-point vibrational energy (Hartree): 0.158494
Internal energy at 0 K (Hartree): -460.123704
Internal energy at 298.15 K (Hartree): -460.114979
Enthalpy at 298.15 K (Hartree): -460.114035
Free energy at 298.15 K (Hartree): -460.157803
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1786.2702569451
Atomization energy at 298.15 K (kcal/mol): -1797.68150811
Atomization enthalpy at 298.15 K (kcal/mol): -1808.350416128
Atomization free energy at 298.15 K (kcal/mol): -1657.900740815