Molecule SMILES: COC1COC2COC12
Rotational constants A, B, C (GHz): 3.20688, 1.33138, 1.08129
Dipole moment mu (Debye): 1.5493
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1154.8104
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -460.126004
Internal energy at 298.15 K (Hartree): -460.117746
Enthalpy at 298.15 K (Hartree): -460.116802
Free energy at 298.15 K (Hartree): -460.159391
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1787.7135276451
Atomization energy at 298.15 K (kcal/mol): -1799.4178255131
Atomization enthalpy at 298.15 K (kcal/mol): -1810.0867335311
Atomization free energy at 298.15 K (kcal/mol): -1658.8972251071