Molecule SMILES: CC(C)(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 2.56575, 1.22486, 1.04953
Dipole moment mu (Debye): 2.2751
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1218.6647
Zero-point vibrational energy (Hartree): 0.156591
Internal energy at 0 K (Hartree): -382.046494
Internal energy at 298.15 K (Hartree): -382.03599
Enthalpy at 298.15 K (Hartree): -382.035046
Free energy at 298.15 K (Hartree): -382.081306
Heat capacity at 298.15 K (cal/mol K): 38.749
Atomization energy at 0 K (kcal/mol): -1850.2968827421
Atomization energy at 298.15 K (kcal/mol): -1860.5924229051
Atomization enthalpy at 298.15 K (kcal/mol): -1871.261330923
Atomization free energy at 298.15 K (kcal/mol): -1722.5266377071