Molecule SMILES: CC#CCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.59219, 0.95685, 0.80239
Dipole moment mu (Debye): 1.707
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1502.2251
Zero-point vibrational energy (Hartree): 0.144665
Internal energy at 0 K (Hartree): -364.723862
Internal energy at 298.15 K (Hartree): -364.713697
Enthalpy at 298.15 K (Hartree): -364.712753
Free energy at 298.15 K (Hartree): -364.760982
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1796.7891903121
Atomization energy at 298.15 K (kcal/mol): -1806.4095307911
Atomization enthalpy at 298.15 K (kcal/mol): -1816.485442804
Atomization free energy at 298.15 K (kcal/mol): -1677.4608238541