Molecule SMILES: COC1(C)C2OC2C1O
Rotational constants A, B, C (GHz): 2.37845, 1.59149, 1.35579
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1050.9304
Zero-point vibrational energy (Hartree): 0.156799
Internal energy at 0 K (Hartree): -460.107556
Internal energy at 298.15 K (Hartree): -460.098516
Enthalpy at 298.15 K (Hartree): -460.097572
Free energy at 298.15 K (Hartree): -460.140739
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -1776.1372416131
Atomization energy at 298.15 K (kcal/mol): -1787.3508274431
Atomization enthalpy at 298.15 K (kcal/mol): -1798.0197354611
Atomization free energy at 298.15 K (kcal/mol): -1647.192927239