Molecule SMILES: CC#Cc1c(con1)N
Rotational constants A, B, C (GHz): 3.55937, 0.99047, 0.77932
Dipole moment mu (Debye): 4.1991
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1413.863
Zero-point vibrational energy (Hartree): 0.112221
Internal energy at 0 K (Hartree): -416.774738
Internal energy at 298.15 K (Hartree): -416.765858
Enthalpy at 298.15 K (Hartree): -416.764914
Free energy at 298.15 K (Hartree): -416.809702
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1543.7769340031
Atomization energy at 298.15 K (kcal/mol): -1551.536710297
Atomization enthalpy at 298.15 K (kcal/mol): -1559.833634295
Atomization free energy at 298.15 K (kcal/mol): -1442.5879702081