Molecule SMILES: CCOc1c(cno1)C
Rotational constants A, B, C (GHz): 3.10339, 1.11126, 0.831
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1388.9882
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -439.085802
Internal energy at 298.15 K (Hartree): -439.076428
Enthalpy at 298.15 K (Hartree): -439.075483
Free energy at 298.15 K (Hartree): -439.121371
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1750.5580922461
Atomization energy at 298.15 K (kcal/mol): -1760.6735373261
Atomization enthalpy at 298.15 K (kcal/mol): -1770.74882183
Atomization free energy at 298.15 K (kcal/mol): -1629.7444119851