Molecule SMILES: CC1CC2=NNN=C2C1
Rotational constants A, B, C (GHz): 4.52494, 1.2147, 0.99248
Dipole moment mu (Debye): 1.0422
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1181.4668
Zero-point vibrational energy (Hartree): 0.15139
Internal energy at 0 K (Hartree): -398.148836
Internal energy at 298.15 K (Hartree): -398.141413
Enthalpy at 298.15 K (Hartree): -398.140469
Free energy at 298.15 K (Hartree): -398.180711
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1765.913237476
Atomization energy at 298.15 K (kcal/mol): -1777.252952615
Atomization enthalpy at 298.15 K (kcal/mol): -1787.328864628
Atomization free energy at 298.15 K (kcal/mol): -1642.677372475