Molecule SMILES: N=C(C#N)N1CCC1=N
Rotational constants A, B, C (GHz): 3.04317, 1.30525, 0.92625
Dipole moment mu (Debye): 3.358
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1183.0367
Zero-point vibrational energy (Hartree): 0.113001
Internal energy at 0 K (Hartree): -412.989898
Internal energy at 298.15 K (Hartree): -412.981422
Enthalpy at 298.15 K (Hartree): -412.980478
Free energy at 298.15 K (Hartree): -413.02462
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1517.916660604
Atomization energy at 298.15 K (kcal/mol): -1525.929323025
Atomization enthalpy at 298.15 K (kcal/mol): -1534.226247023
Atomization free energy at 298.15 K (kcal/mol): -1416.215649465