Molecule SMILES: CC1=CC(O)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03528, 1.76067, 0.94958
Dipole moment mu (Debye): 2.901
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1184.6175
Zero-point vibrational energy (Hartree): 0.124435
Internal energy at 0 K (Hartree): -437.93552
Internal energy at 298.15 K (Hartree): -437.927427
Enthalpy at 298.15 K (Hartree): -437.926483
Free energy at 298.15 K (Hartree): -437.968061
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1656.5974046221
Atomization energy at 298.15 K (kcal/mol): -1665.7395832431
Atomization enthalpy at 298.15 K (kcal/mol): -1674.6295032461
Atomization free energy at 298.15 K (kcal/mol): -1547.254588881