Molecule SMILES: CC1(CN1)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.69494, 1.24805, 1.04242
Dipole moment mu (Debye): 2.8447
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1147.9279
Zero-point vibrational energy (Hartree): 0.137827
Internal energy at 0 K (Hartree): -414.165268
Internal energy at 298.15 K (Hartree): -414.157371
Enthalpy at 298.15 K (Hartree): -414.156427
Free energy at 298.15 K (Hartree): -414.198135
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1627.6202940201
Atomization energy at 298.15 K (kcal/mol): -1637.7733896401
Atomization enthalpy at 298.15 K (kcal/mol): -1647.256305648
Atomization free energy at 298.15 K (kcal/mol): -1511.384291914