Molecule SMILES: COC1C2C3OC1C23O
Rotational constants A, B, C (GHz): 3.77557, 1.21402, 1.13955
Dipole moment mu (Debye): 1.6487
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1116.7048
Zero-point vibrational energy (Hartree): 0.134577
Internal energy at 0 K (Hartree): -458.867598
Internal energy at 298.15 K (Hartree): -458.859564
Enthalpy at 298.15 K (Hartree): -458.858619
Free energy at 298.15 K (Hartree): -458.900435
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1625.9040569051
Atomization energy at 298.15 K (kcal/mol): -1635.9718113011
Atomization enthalpy at 298.15 K (kcal/mol): -1645.4540998
Atomization free energy at 298.15 K (kcal/mol): -1510.1135861891