Molecule SMILES: Cc1cnc(n1C=O)N
Rotational constants A, B, C (GHz): 2.39634, 1.78824, 1.03167
Dipole moment mu (Debye): 1.8744
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1101.9559
Zero-point vibrational energy (Hartree): 0.125457
Internal energy at 0 K (Hartree): -434.136325
Internal energy at 298.15 K (Hartree): -434.128045
Enthalpy at 298.15 K (Hartree): -434.127101
Free energy at 298.15 K (Hartree): -434.168858
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1621.729239528
Atomization energy at 298.15 K (kcal/mol): -1630.753446457
Atomization enthalpy at 298.15 K (kcal/mol): -1639.64336646
Atomization free energy at 298.15 K (kcal/mol): -1512.021213549