Molecule SMILES: CC1=NN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.98854, 1.27444, 1.1529
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1091.29
Zero-point vibrational energy (Hartree): 0.137786
Internal energy at 0 K (Hartree): -380.828898
Internal energy at 298.15 K (Hartree): -380.821688
Enthalpy at 298.15 K (Hartree): -380.820744
Free energy at 298.15 K (Hartree): -380.860572
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1714.096054292
Atomization energy at 298.15 K (kcal/mol): -1724.681503613
Atomization enthalpy at 298.15 K (kcal/mol): -1734.164419621
Atomization free energy at 298.15 K (kcal/mol): -1597.727647787