Molecule SMILES: Cc1c(noc1N)CO
Rotational constants A, B, C (GHz): 2.93784, 1.2651, 0.93762
Dipole moment mu (Debye): 3.3218
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1226.564
Zero-point vibrational energy (Hartree): 0.135587
Internal energy at 0 K (Hartree): -455.142685
Internal energy at 298.15 K (Hartree): -455.133421
Enthalpy at 298.15 K (Hartree): -455.132477
Free energy at 298.15 K (Hartree): -455.176802
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1637.648515349
Atomization energy at 298.15 K (kcal/mol): -1646.943806166
Atomization enthalpy at 298.15 K (kcal/mol): -1656.426722174
Atomization free energy at 298.15 K (kcal/mol): -1522.301065987