Molecule SMILES: CCC#Cc1nnon1
Rotational constants A, B, C (GHz): 6.99251, 0.66903, 0.61526
Dipole moment mu (Debye): 4.0308
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1736.9669
Zero-point vibrational energy (Hartree): 0.099561
Internal energy at 0 K (Hartree): -432.789325
Internal energy at 298.15 K (Hartree): -432.780973
Enthalpy at 298.15 K (Hartree): -432.780029
Free energy at 298.15 K (Hartree): -432.824169
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1404.3262364421
Atomization energy at 298.15 K (kcal/mol): -1411.5281572351
Atomization enthalpy at 298.15 K (kcal/mol): -1419.2320852281
Atomization free energy at 298.15 K (kcal/mol): -1309.439345534