Molecule SMILES: CN=c1cc([nH]cn1)O
Rotational constants A, B, C (GHz): 3.97461, 1.13076, 0.88511
Dipole moment mu (Debye): 4.939
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1262.3489
Zero-point vibrational energy (Hartree): 0.125246
Internal energy at 0 K (Hartree): -434.101922
Internal energy at 298.15 K (Hartree): -434.093485
Enthalpy at 298.15 K (Hartree): -434.092541
Free energy at 298.15 K (Hartree): -434.135208
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1600.141047401
Atomization energy at 298.15 K (kcal/mol): -1609.066735417
Atomization enthalpy at 298.15 K (kcal/mol): -1617.95665542
Atomization free energy at 298.15 K (kcal/mol): -1490.905535699