Molecule SMILES: C#CC12CCC1NC=N2
Rotational constants A, B, C (GHz): 2.62943, 1.66801, 1.32327
Dipole moment mu (Debye): 3.0029
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1007.2735
Zero-point vibrational energy (Hartree): 0.136884
Internal energy at 0 K (Hartree): -380.83424
Internal energy at 298.15 K (Hartree): -380.826442
Enthalpy at 298.15 K (Hartree): -380.825498
Free energy at 298.15 K (Hartree): -380.86666
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1717.4482073701
Atomization energy at 298.15 K (kcal/mol): -1727.6646813991
Atomization enthalpy at 298.15 K (kcal/mol): -1737.147597407
Atomization free energy at 298.15 K (kcal/mol): -1601.5479225791