Molecule SMILES: COC1(CCO)CC1C
Rotational constants A, B, C (GHz): 2.12638, 1.05746, 0.8757
Dipole moment mu (Debye): 0.4951
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1478.1116
Zero-point vibrational energy (Hartree): 0.202829
Internal energy at 0 K (Hartree): -425.400114
Internal energy at 298.15 K (Hartree): -425.389052
Enthalpy at 298.15 K (Hartree): -425.388108
Free energy at 298.15 K (Hartree): -425.436564
Heat capacity at 298.15 K (cal/mol K): 39.701
Atomization energy at 0 K (kcal/mol): -2095.71063257
Atomization energy at 298.15 K (kcal/mol): -2109.2102336871
Atomization enthalpy at 298.15 K (kcal/mol): -2122.251125725
Atomization free energy at 298.15 K (kcal/mol): -1942.330490227