Molecule SMILES: CC1=CN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 4.9815, 1.27885, 1.15782
Dipole moment mu (Debye): 3.046
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1088.1764
Zero-point vibrational energy (Hartree): 0.137791
Internal energy at 0 K (Hartree): -380.846452
Internal energy at 298.15 K (Hartree): -380.839248
Enthalpy at 298.15 K (Hartree): -380.838304
Free energy at 298.15 K (Hartree): -380.878052
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1725.111347278
Atomization energy at 298.15 K (kcal/mol): -1735.7005616531
Atomization enthalpy at 298.15 K (kcal/mol): -1745.183477661
Atomization free energy at 298.15 K (kcal/mol): -1608.6965051071