Molecule SMILES: CC1COC2COC12
Rotational constants A, B, C (GHz): 3.20301, 2.2563, 1.61079
Dipole moment mu (Debye): 0.7804
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 842.976
Zero-point vibrational energy (Hartree): 0.155363
Internal energy at 0 K (Hartree): -384.930137
Internal energy at 298.15 K (Hartree): -384.923065
Enthalpy at 298.15 K (Hartree): -384.922121
Free energy at 298.15 K (Hartree): -384.961337
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1705.3291260531
Atomization energy at 298.15 K (kcal/mol): -1716.889096851
Atomization enthalpy at 298.15 K (kcal/mol): -1726.965636373
Atomization free energy at 298.15 K (kcal/mol): -1584.523603409