Molecule SMILES: CCC#Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.00348, 0.67333, 0.61898
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1746.7564
Zero-point vibrational energy (Hartree): 0.113657
Internal energy at 0 K (Hartree): -412.952912
Internal energy at 298.15 K (Hartree): -412.944543
Enthalpy at 298.15 K (Hartree): -412.943599
Free energy at 298.15 K (Hartree): -412.987775
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1494.7076127301
Atomization energy at 298.15 K (kcal/mol): -1502.7874186141
Atomization enthalpy at 298.15 K (kcal/mol): -1511.0843426121
Atomization free energy at 298.15 K (kcal/mol): -1393.0950803601