Molecule SMILES: C#Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 9.94865, 1.99077, 1.65883
Dipole moment mu (Debye): 0.2602
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 675.1099
Zero-point vibrational energy (Hartree): 0.068776
Internal energy at 0 K (Hartree): -318.327053
Internal energy at 298.15 K (Hartree): -318.321532
Enthalpy at 298.15 K (Hartree): -318.320588
Free energy at 298.15 K (Hartree): -318.356271
Heat capacity at 298.15 K (cal/mol K): 20.086
Atomization energy at 0 K (kcal/mol): -1058.960970567
Atomization energy at 298.15 K (kcal/mol): -1064.384530854
Atomization enthalpy at 298.15 K (kcal/mol): -1069.717729845
Atomization free energy at 298.15 K (kcal/mol): -992.424936279