Molecule SMILES: CC#Cc1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 5.90305, 0.76041, 0.67775
Dipole moment mu (Debye): 3.6765
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1631.9741
Zero-point vibrational energy (Hartree): 0.125129
Internal energy at 0 K (Hartree): -396.945667
Internal energy at 298.15 K (Hartree): -396.936501
Enthalpy at 298.15 K (Hartree): -396.935557
Free energy at 298.15 K (Hartree): -396.981277
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1638.7654813691
Atomization energy at 298.15 K (kcal/mol): -1647.2343428331
Atomization enthalpy at 298.15 K (kcal/mol): -1656.124262836
Atomization free energy at 298.15 K (kcal/mol): -1531.244324255