Molecule SMILES: O=C1NCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.96395, 1.20072, 1.07643
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1079.287
Zero-point vibrational energy (Hartree): 0.10313
Internal energy at 0 K (Hartree): -432.889061
Internal energy at 298.15 K (Hartree): -432.881681
Enthalpy at 298.15 K (Hartree): -432.880737
Free energy at 298.15 K (Hartree): -432.921075
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1466.911474066
Atomization energy at 298.15 K (kcal/mol): -1474.7233336071
Atomization enthalpy at 298.15 K (kcal/mol): -1482.4272616
Atomization free energy at 298.15 K (kcal/mol): -1370.248732688