Molecule SMILES: C#CC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.91254, 1.56243, 1.41071
Dipole moment mu (Debye): 1.953
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 936.366
Zero-point vibrational energy (Hartree): 0.124933
Internal energy at 0 K (Hartree): -363.48025
Internal energy at 298.15 K (Hartree): -363.473684
Enthalpy at 298.15 K (Hartree): -363.47274
Free energy at 298.15 K (Hartree): -363.51095
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1644.2630877181
Atomization energy at 298.15 K (kcal/mol): -1654.3647276001
Atomization enthalpy at 298.15 K (kcal/mol): -1663.254647603
Atomization free energy at 298.15 K (kcal/mol): -1534.2770752521