Molecule SMILES: Cc1cnn(c1N)C=O
Rotational constants A, B, C (GHz): 3.40686, 1.27876, 0.93759
Dipole moment mu (Debye): 5.9597
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1198.5728
Zero-point vibrational energy (Hartree): 0.124823
Internal energy at 0 K (Hartree): -434.103111
Internal energy at 298.15 K (Hartree): -434.094417
Enthalpy at 298.15 K (Hartree): -434.093473
Free energy at 298.15 K (Hartree): -434.136609
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1600.887155602
Atomization energy at 298.15 K (kcal/mol): -1609.6515738051
Atomization enthalpy at 298.15 K (kcal/mol): -1618.541493808
Atomization free energy at 298.15 K (kcal/mol): -1491.784675808