Molecule SMILES: CC(C#C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.51703, 1.2328, 1.03965
Dipole moment mu (Debye): 3.5293
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1240.6819
Zero-point vibrational energy (Hartree): 0.167506
Internal energy at 0 K (Hartree): -366.00574
Internal energy at 298.15 K (Hartree): -365.995154
Enthalpy at 298.15 K (Hartree): -365.99421
Free energy at 298.15 K (Hartree): -366.040608
Heat capacity at 298.15 K (cal/mol K): 39.144
Atomization energy at 0 K (kcal/mol): -1973.3275523001
Atomization energy at 298.15 K (kcal/mol): -1984.4608169781
Atomization enthalpy at 298.15 K (kcal/mol): -1995.722721001
Atomization free energy at 298.15 K (kcal/mol): -1839.2150738021