Molecule SMILES: CC#CC1=C(N)ON=N1
Rotational constants A, B, C (GHz): 2.4063, 1.08517, 0.75146
Dipole moment mu (Debye): 4.8763
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1436.2343
Zero-point vibrational energy (Hartree): 0.097928
Internal energy at 0 K (Hartree): -432.856644
Internal energy at 298.15 K (Hartree): -432.846493
Enthalpy at 298.15 K (Hartree): -432.845549
Free energy at 298.15 K (Hartree): -432.893349
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1446.5695148131
Atomization energy at 298.15 K (kcal/mol): -1452.6425469151
Atomization enthalpy at 298.15 K (kcal/mol): -1460.3464749081
Atomization free energy at 298.15 K (kcal/mol): -1352.8504181541