Molecule SMILES: Cc1cnc(o1)NC=O
Rotational constants A, B, C (GHz): 5.71419, 0.94655, 0.81617
Dipole moment mu (Debye): 4.9284
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1345.6007
Zero-point vibrational energy (Hartree): 0.112824
Internal energy at 0 K (Hartree): -454.005329
Internal energy at 298.15 K (Hartree): -453.997019
Enthalpy at 298.15 K (Hartree): -453.996075
Free energy at 298.15 K (Hartree): -454.039194
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1551.7990090591
Atomization energy at 298.15 K (kcal/mol): -1559.9158379741
Atomization enthalpy at 298.15 K (kcal/mol): -1568.212761972
Atomization free energy at 298.15 K (kcal/mol): -1449.664389201