Molecule SMILES: Cc1c[nH]nc1NC=O
Rotational constants A, B, C (GHz): 3.01735, 1.38278, 1.00674
Dipole moment mu (Debye): 3.2486
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1138.3967
Zero-point vibrational energy (Hartree): 0.126086
Internal energy at 0 K (Hartree): -434.118497
Internal energy at 298.15 K (Hartree): -434.110154
Enthalpy at 298.15 K (Hartree): -434.10921
Free energy at 298.15 K (Hartree): -434.151862
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1610.542009076
Atomization energy at 298.15 K (kcal/mol): -1619.5266829381
Atomization enthalpy at 298.15 K (kcal/mol): -1628.416602941
Atomization free energy at 298.15 K (kcal/mol): -1501.356070585