Molecule SMILES: CC1N2C=NCC12C#C
Rotational constants A, B, C (GHz): 2.7433, 1.52386, 1.2486
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1051.9199
Zero-point vibrational energy (Hartree): 0.135602
Internal energy at 0 K (Hartree): -380.819902
Internal energy at 298.15 K (Hartree): -380.811758
Enthalpy at 298.15 K (Hartree): -380.810814
Free energy at 298.15 K (Hartree): -380.852225
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1708.450983328
Atomization energy at 298.15 K (kcal/mol): -1718.450339243
Atomization enthalpy at 298.15 K (kcal/mol): -1727.933255251
Atomization free energy at 298.15 K (kcal/mol): -1592.489830164