Molecule SMILES: CN=c1cnc(c[nH]1)O
Rotational constants A, B, C (GHz): 4.91654, 1.03533, 0.85985
Dipole moment mu (Debye): 1.0792
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.123
Electronic spatial extent r2 (Bohr^2): 1294.0873
Zero-point vibrational energy (Hartree): 0.125243
Internal energy at 0 K (Hartree): -434.091767
Internal energy at 298.15 K (Hartree): -434.083489
Enthalpy at 298.15 K (Hartree): -434.082545
Free energy at 298.15 K (Hartree): -434.124705
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1593.768693506
Atomization energy at 298.15 K (kcal/mol): -1602.794155453
Atomization enthalpy at 298.15 K (kcal/mol): -1611.684075456
Atomization free energy at 298.15 K (kcal/mol): -1484.314808672