Molecule SMILES: C1OC2C3OC4C3CC124
Rotational constants A, B, C (GHz): 2.99632, 2.12929, 1.71718
Dipole moment mu (Debye): 2.9957
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 833.4011
Zero-point vibrational energy (Hartree): 0.138381
Internal energy at 0 K (Hartree): -421.727036
Internal energy at 298.15 K (Hartree): -421.721123
Enthalpy at 298.15 K (Hartree): -421.720179
Free energy at 298.15 K (Hartree): -421.756992
Heat capacity at 298.15 K (cal/mol K): 25.35
Atomization energy at 0 K (kcal/mol): -1674.3759896101
Atomization energy at 298.15 K (kcal/mol): -1685.775318104
Atomization enthalpy at 298.15 K (kcal/mol): -1695.258234112
Atomization free energy at 298.15 K (kcal/mol): -1557.033689137