Molecule SMILES: CC1C2C(N)C(C#N)N12
Rotational constants A, B, C (GHz): 2.1027, 1.66009, 1.41184
Dipole moment mu (Debye): 4.9378
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1031.857
Zero-point vibrational energy (Hartree): 0.148416
Internal energy at 0 K (Hartree): -398.081369
Internal energy at 298.15 K (Hartree): -398.072582
Enthalpy at 298.15 K (Hartree): -398.071637
Free energy at 298.15 K (Hartree): -398.114684
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1723.577087773
Atomization energy at 298.15 K (kcal/mol): -1734.0608806361
Atomization enthalpy at 298.15 K (kcal/mol): -1744.13616514
Atomization free energy at 298.15 K (kcal/mol): -1601.244835732