Molecule SMILES: CC(C)C(N)(C#C)C#N
Rotational constants A, B, C (GHz): 1.75435, 1.66267, 1.10886
Dipole moment mu (Debye): 4.527
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1192.6523
Zero-point vibrational energy (Hartree): 0.156181
Internal energy at 0 K (Hartree): -382.039165
Internal energy at 298.15 K (Hartree): -382.02862
Enthalpy at 298.15 K (Hartree): -382.027676
Free energy at 298.15 K (Hartree): -382.074023
Heat capacity at 298.15 K (cal/mol K): 38.887
Atomization energy at 0 K (kcal/mol): -1845.6978692811
Atomization energy at 298.15 K (kcal/mol): -1855.9676815751
Atomization enthalpy at 298.15 K (kcal/mol): -1866.636589593
Atomization free energy at 298.15 K (kcal/mol): -1717.95648966