Molecule SMILES: CCOC1C(C)CC1C
Rotational constants A, B, C (GHz): 2.03055, 1.23683, 0.87455
Dipole moment mu (Debye): 0.9583
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1478.7761
Zero-point vibrational energy (Hartree): 0.227129
Internal energy at 0 K (Hartree): -389.486473
Internal energy at 298.15 K (Hartree): -389.475677
Enthalpy at 298.15 K (Hartree): -389.474733
Free energy at 298.15 K (Hartree): -389.522596
Heat capacity at 298.15 K (cal/mol K): 39.694
Atomization energy at 0 K (kcal/mol): -2286.23491515
Atomization energy at 298.15 K (kcal/mol): -2301.6791666581
Atomization enthalpy at 298.15 K (kcal/mol): -2315.906050706
Atomization free energy at 298.15 K (kcal/mol): -2119.534639264