Molecule SMILES: Cc1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.87795, 1.99569, 1.32844
Dipole moment mu (Debye): 4.2598
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 861.7276
Zero-point vibrational energy (Hartree): 0.096935
Internal energy at 0 K (Hartree): -394.820621
Internal energy at 298.15 K (Hartree): -394.813814
Enthalpy at 298.15 K (Hartree): -394.81287
Free energy at 298.15 K (Hartree): -394.851966
Heat capacity at 298.15 K (cal/mol K): 24.577
Atomization energy at 0 K (kcal/mol): -1327.812809054
Atomization energy at 298.15 K (kcal/mol): -1335.095050999
Atomization enthalpy at 298.15 K (kcal/mol): -1342.206610496
Atomization free energy at 298.15 K (kcal/mol): -1239.85738256