Molecule SMILES: C#Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 9.37045, 2.03398, 1.67122
Dipole moment mu (Debye): 3.6066
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 686.5481
Zero-point vibrational energy (Hartree): 0.080084
Internal energy at 0 K (Hartree): -302.30389
Internal energy at 298.15 K (Hartree): -302.298152
Enthalpy at 298.15 K (Hartree): -302.297208
Free energy at 298.15 K (Hartree): -302.333219
Heat capacity at 298.15 K (cal/mol K): 21.45
Atomization energy at 0 K (kcal/mol): -1193.030150944
Atomization energy at 298.15 K (kcal/mol): -1199.206722031
Atomization enthalpy at 298.15 K (kcal/mol): -1205.132917027
Atomization free energy at 298.15 K (kcal/mol): -1120.186396188