Molecule SMILES: CC#CC1(NC1C)C#N
Rotational constants A, B, C (GHz): 1.97118, 1.21308, 0.8403
Dipole moment mu (Debye): 3.4472
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1413.1334
Zero-point vibrational energy (Hartree): 0.133784
Internal energy at 0 K (Hartree): -380.836652
Internal energy at 298.15 K (Hartree): -380.826624
Enthalpy at 298.15 K (Hartree): -380.825679
Free energy at 298.15 K (Hartree): -380.872959
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1718.961759078
Atomization energy at 298.15 K (kcal/mol): -1727.778888037
Atomization enthalpy at 298.15 K (kcal/mol): -1737.261176536
Atomization free energy at 298.15 K (kcal/mol): -1605.50060177