Molecule SMILES: COC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.07532, 1.79404, 1.71913
Dipole moment mu (Debye): 1.1114
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 811.2209
Zero-point vibrational energy (Hartree): 0.129543
Internal energy at 0 K (Hartree): -346.472916
Internal energy at 298.15 K (Hartree): -346.466216
Enthalpy at 298.15 K (Hartree): -346.465272
Free energy at 298.15 K (Hartree): -346.503709
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1555.437306241
Atomization energy at 298.15 K (kcal/mol): -1565.454232408
Atomization enthalpy at 298.15 K (kcal/mol): -1574.34477992
Atomization free energy at 298.15 K (kcal/mol): -1448.003372878