Molecule SMILES: Cc1cnc(nn1)C=O
Rotational constants A, B, C (GHz): 5.35039, 1.05964, 0.88935
Dipole moment mu (Debye): 5.3796
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1235.4701
Zero-point vibrational energy (Hartree): 0.100128
Internal energy at 0 K (Hartree): -432.885218
Internal energy at 298.15 K (Hartree): -432.877207
Enthalpy at 298.15 K (Hartree): -432.876263
Free energy at 298.15 K (Hartree): -432.918894
Heat capacity at 298.15 K (cal/mol K): 27.76
Atomization energy at 0 K (kcal/mol): -1464.4999569791
Atomization energy at 298.15 K (kcal/mol): -1471.9158583411
Atomization enthalpy at 298.15 K (kcal/mol): -1479.619786334
Atomization free energy at 298.15 K (kcal/mol): -1368.8801355591