Molecule SMILES: CC1(CC#C)NC1C#N
Rotational constants A, B, C (GHz): 4.83632, 0.86437, 0.82264
Dipole moment mu (Debye): 4.6153
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1384.1995
Zero-point vibrational energy (Hartree): 0.133816
Internal energy at 0 K (Hartree): -380.826909
Internal energy at 298.15 K (Hartree): -380.817477
Enthalpy at 298.15 K (Hartree): -380.816533
Free energy at 298.15 K (Hartree): -380.861384
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -1712.847938891
Atomization energy at 298.15 K (kcal/mol): -1722.0390632141
Atomization enthalpy at 298.15 K (kcal/mol): -1731.521979222
Atomization free energy at 298.15 K (kcal/mol): -1598.2371850951