Molecule SMILES: Cn1ccnc1NC=O
Rotational constants A, B, C (GHz): 3.14041, 1.42832, 1.0775
Dipole moment mu (Debye): 2.5053
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1092.5117
Zero-point vibrational energy (Hartree): 0.12612
Internal energy at 0 K (Hartree): -434.128186
Internal energy at 298.15 K (Hartree): -434.119877
Enthalpy at 298.15 K (Hartree): -434.118933
Free energy at 298.15 K (Hartree): -434.161762
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1616.621943777
Atomization energy at 298.15 K (kcal/mol): -1625.627952945
Atomization enthalpy at 298.15 K (kcal/mol): -1634.517872948
Atomization free energy at 298.15 K (kcal/mol): -1507.568409685