Molecule SMILES: CC(NC(C)C#N)C#C
Rotational constants A, B, C (GHz): 2.50068, 0.92575, 0.86496
Dipole moment mu (Debye): 4.4682
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1457.1471
Zero-point vibrational energy (Hartree): 0.156672
Internal energy at 0 K (Hartree): -382.039689
Internal energy at 298.15 K (Hartree): -382.029274
Enthalpy at 298.15 K (Hartree): -382.02833
Free energy at 298.15 K (Hartree): -382.075645
Heat capacity at 298.15 K (cal/mol K): 37.446
Atomization energy at 0 K (kcal/mol): -1846.026683997
Atomization energy at 298.15 K (kcal/mol): -1856.378072461
Atomization enthalpy at 298.15 K (kcal/mol): -1867.046980479
Atomization free energy at 298.15 K (kcal/mol): -1718.9743092581