Molecule SMILES: C#Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 9.51838, 1.97512, 1.63571
Dipole moment mu (Debye): 1.7242
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 695.2956
Zero-point vibrational energy (Hartree): 0.080327
Internal energy at 0 K (Hartree): -302.288351
Internal energy at 298.15 K (Hartree): -302.282618
Enthalpy at 298.15 K (Hartree): -302.281674
Free energy at 298.15 K (Hartree): -302.317702
Heat capacity at 298.15 K (cal/mol K): 21.341
Atomization energy at 0 K (kcal/mol): -1183.279288593
Atomization energy at 298.15 K (kcal/mol): -1189.4589972251
Atomization enthalpy at 298.15 K (kcal/mol): -1195.385192221
Atomization free energy at 298.15 K (kcal/mol): -1110.449339035