Molecule SMILES: COC1C2C3OC2C13O
Rotational constants A, B, C (GHz): 3.23328, 1.35775, 1.11733
Dipole moment mu (Debye): 3.2375
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1104.7149
Zero-point vibrational energy (Hartree): 0.13385
Internal energy at 0 K (Hartree): -458.847376
Internal energy at 298.15 K (Hartree): -458.839241
Enthalpy at 298.15 K (Hartree): -458.838297
Free energy at 298.15 K (Hartree): -458.88023
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1613.2145699071
Atomization energy at 298.15 K (kcal/mol): -1623.2189458941
Atomization enthalpy at 298.15 K (kcal/mol): -1632.7018619021
Atomization free energy at 298.15 K (kcal/mol): -1497.4347668441