Molecule SMILES: CC#Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 9.68939, 1.02671, 0.93375
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1175.1097
Zero-point vibrational energy (Hartree): 0.084757
Internal energy at 0 K (Hartree): -373.665094
Internal energy at 298.15 K (Hartree): -373.657832
Enthalpy at 298.15 K (Hartree): -373.656888
Free energy at 298.15 K (Hartree): -373.699016
Heat capacity at 298.15 K (cal/mol K): 24.197
Atomization energy at 0 K (kcal/mol): -1218.28989823
Atomization energy at 298.15 K (kcal/mol): -1224.398070836
Atomization enthalpy at 298.15 K (kcal/mol): -1230.916634328
Atomization free energy at 298.15 K (kcal/mol): -1138.584960068