Molecule SMILES: CC1C2CN=C(C#N)N12
Rotational constants A, B, C (GHz): 2.86149, 1.45522, 1.21588
Dipole moment mu (Debye): 5.3647
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1050.484
Zero-point vibrational energy (Hartree): 0.125512
Internal energy at 0 K (Hartree): -396.923341
Internal energy at 298.15 K (Hartree): -396.915605
Enthalpy at 298.15 K (Hartree): -396.914661
Free energy at 298.15 K (Hartree): -396.95561
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1624.755715435
Atomization energy at 298.15 K (kcal/mol): -1634.1219147691
Atomization enthalpy at 298.15 K (kcal/mol): -1643.011834772
Atomization free energy at 298.15 K (kcal/mol): -1515.138050752