Molecule SMILES: COCC1CC2OCC12
Rotational constants A, B, C (GHz): 3.77547, 0.91144, 0.85692
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1441.0585
Zero-point vibrational energy (Hartree): 0.18237
Internal energy at 0 K (Hartree): -424.173203
Internal energy at 298.15 K (Hartree): -424.164229
Enthalpy at 298.15 K (Hartree): -424.163285
Free energy at 298.15 K (Hartree): -424.208096
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1953.6645577851
Atomization energy at 298.15 K (kcal/mol): -1966.6972922061
Atomization enthalpy at 298.15 K (kcal/mol): -1978.552192234
Atomization free energy at 298.15 K (kcal/mol): -1812.678345701