Molecule SMILES: C#Cc1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.38792, 1.30343, 0.94659
Dipole moment mu (Debye): 3.6394
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1155.1719
Zero-point vibrational energy (Hartree): 0.100717
Internal energy at 0 K (Hartree): -432.821583
Internal energy at 298.15 K (Hartree): -432.813035
Enthalpy at 298.15 K (Hartree): -432.812091
Free energy at 298.15 K (Hartree): -432.854534
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1424.568421764
Atomization energy at 298.15 K (kcal/mol): -1431.647350793
Atomization enthalpy at 298.15 K (kcal/mol): -1439.351278786
Atomization free energy at 298.15 K (kcal/mol): -1328.493656319