Molecule SMILES: COC(C)CC1COC1
Rotational constants A, B, C (GHz): 3.18411, 0.80205, 0.73405
Dipole moment mu (Debye): 2.3327
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1657.6355
Zero-point vibrational energy (Hartree): 0.203934
Internal energy at 0 K (Hartree): -425.396699
Internal energy at 298.15 K (Hartree): -425.386167
Enthalpy at 298.15 K (Hartree): -425.385223
Free energy at 298.15 K (Hartree): -425.433793
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -2093.5676893351
Atomization energy at 298.15 K (kcal/mol): -2107.3998702221
Atomization enthalpy at 298.15 K (kcal/mol): -2120.44076226
Atomization free energy at 298.15 K (kcal/mol): -1940.591662788