Molecule SMILES: O=C1NC2C(NC12)C#N
Rotational constants A, B, C (GHz): 5.63414, 1.03214, 0.94888
Dipole moment mu (Debye): 1.7512
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1159.1647
Zero-point vibrational energy (Hartree): 0.102363
Internal energy at 0 K (Hartree): -432.85772
Internal energy at 298.15 K (Hartree): -432.850289
Enthalpy at 298.15 K (Hartree): -432.849345
Free energy at 298.15 K (Hartree): -432.889991
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1447.244714497
Atomization energy at 298.15 K (kcal/mol): -1455.024571079
Atomization enthalpy at 298.15 K (kcal/mol): -1462.728499072
Atomization free energy at 298.15 K (kcal/mol): -1350.743242932