Molecule SMILES: c1cnnc(n1)CC=O
Rotational constants A, B, C (GHz): 4.52779, 1.00266, 0.89106
Dipole moment mu (Debye): 3.406
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1245.1076
Zero-point vibrational energy (Hartree): 0.100953
Internal energy at 0 K (Hartree): -432.881702
Internal energy at 298.15 K (Hartree): -432.874077
Enthalpy at 298.15 K (Hartree): -432.873133
Free energy at 298.15 K (Hartree): -432.915311
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1462.2936353351
Atomization energy at 298.15 K (kcal/mol): -1469.9517551711
Atomization enthalpy at 298.15 K (kcal/mol): -1477.655683164
Atomization free energy at 298.15 K (kcal/mol): -1366.631770812