Molecule SMILES: Cc1c(nc[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.08309, 1.36537, 0.96611
Dipole moment mu (Debye): 3.0586
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1160.2322
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -434.139358
Internal energy at 298.15 K (Hartree): -434.13108
Enthalpy at 298.15 K (Hartree): -434.130135
Free energy at 298.15 K (Hartree): -434.173107
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1623.6324743251
Atomization energy at 298.15 K (kcal/mol): -1632.657936272
Atomization enthalpy at 298.15 K (kcal/mol): -1641.547228766
Atomization free energy at 298.15 K (kcal/mol): -1514.68749929