Molecule SMILES: C#Cc1nnon1
Rotational constants A, B, C (GHz): 10.22655, 2.05253, 1.70944
Dipole moment mu (Debye): 2.5783
Isotropic polarizability alpha (Bohr^3): 49.38
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 637.2897
Zero-point vibrational energy (Hartree): 0.042374
Internal energy at 0 K (Hartree): -354.197108
Internal energy at 298.15 K (Hartree): -354.191762
Enthalpy at 298.15 K (Hartree): -354.190818
Free energy at 298.15 K (Hartree): -354.226257
Heat capacity at 298.15 K (cal/mol K): 18.783
Atomization energy at 0 K (kcal/mol): -841.086080713
Atomization energy at 298.15 K (kcal/mol): -844.841722078
Atomization enthalpy at 298.15 K (kcal/mol): -848.988929059
Atomization free energy at 298.15 K (kcal/mol): -787.621686404