Molecule SMILES: N=CN1C(CC1=N)C#N
Rotational constants A, B, C (GHz): 2.52448, 1.37524, 0.96859
Dipole moment mu (Debye): 3.0923
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1172.0705
Zero-point vibrational energy (Hartree): 0.113422
Internal energy at 0 K (Hartree): -412.994901
Internal energy at 298.15 K (Hartree): -412.986545
Enthalpy at 298.15 K (Hartree): -412.985601
Free energy at 298.15 K (Hartree): -413.028589
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1521.056088131
Atomization energy at 298.15 K (kcal/mol): -1529.144051632
Atomization enthalpy at 298.15 K (kcal/mol): -1537.44097563
Atomization free energy at 298.15 K (kcal/mol): -1418.706232686