Molecule SMILES: NC1=C2C3CC3N2N=C1
Rotational constants A, B, C (GHz): 3.30136, 1.66077, 1.24943
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 987.6846
Zero-point vibrational energy (Hartree): 0.127174
Internal energy at 0 K (Hartree): -396.86931
Internal energy at 298.15 K (Hartree): -396.862288
Enthalpy at 298.15 K (Hartree): -396.861344
Free energy at 298.15 K (Hartree): -396.90059
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1590.850776656
Atomization energy at 298.15 K (kcal/mol): -1600.665017416
Atomization enthalpy at 298.15 K (kcal/mol): -1609.554937419
Atomization free energy at 298.15 K (kcal/mol): -1480.6125055721