Molecule SMILES: COC1C2COC12CO
Rotational constants A, B, C (GHz): 2.42926, 1.31746, 1.00668
Dipole moment mu (Debye): 1.8607
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1238.9254
Zero-point vibrational energy (Hartree): 0.157429
Internal energy at 0 K (Hartree): -460.090922
Internal energy at 298.15 K (Hartree): -460.081605
Enthalpy at 298.15 K (Hartree): -460.080661
Free energy at 298.15 K (Hartree): -460.125498
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1765.6992569071
Atomization energy at 298.15 K (kcal/mol): -1776.739022744
Atomization enthalpy at 298.15 K (kcal/mol): -1787.407930762
Atomization free energy at 298.15 K (kcal/mol): -1637.6290625701