Molecule SMILES: CCC#Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.81235, 0.65951, 0.6058
Dipole moment mu (Debye): 4.2917
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1794.9948
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -396.910506
Internal energy at 298.15 K (Hartree): -396.901952
Enthalpy at 298.15 K (Hartree): -396.901008
Free energy at 298.15 K (Hartree): -396.945515
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1616.7016374201
Atomization energy at 298.15 K (kcal/mol): -1625.5545343921
Atomization enthalpy at 298.15 K (kcal/mol): -1634.444454395
Atomization free energy at 298.15 K (kcal/mol): -1508.8033473971