Molecule SMILES: CC(C#C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.74876, 1.31688, 1.00949
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1197.9592
Zero-point vibrational energy (Hartree): 0.144706
Internal energy at 0 K (Hartree): -364.715828
Internal energy at 298.15 K (Hartree): -364.706236
Enthalpy at 298.15 K (Hartree): -364.705292
Free energy at 298.15 K (Hartree): -364.749922
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1791.747783006
Atomization energy at 298.15 K (kcal/mol): -1801.7276861421
Atomization enthalpy at 298.15 K (kcal/mol): -1811.803598155
Atomization free energy at 298.15 K (kcal/mol): -1670.5205743141