Molecule SMILES: COC1COCCC1O
Rotational constants A, B, C (GHz): 2.59916, 1.29467, 1.01692
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1247.903
Zero-point vibrational energy (Hartree): 0.182521
Internal energy at 0 K (Hartree): -461.350134
Internal energy at 298.15 K (Hartree): -461.34077
Enthalpy at 298.15 K (Hartree): -461.339826
Free energy at 298.15 K (Hartree): -461.384329
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1928.0144999011
Atomization energy at 298.15 K (kcal/mol): -1940.8018783031
Atomization enthalpy at 298.15 K (kcal/mol): -1952.6567783311
Atomization free energy at 298.15 K (kcal/mol): -1786.334262863