Molecule SMILES: CC#CCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.93584, 0.75276, 0.73301
Dipole moment mu (Debye): 3.3473
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1623.2379
Zero-point vibrational energy (Hartree): 0.156645
Internal energy at 0 K (Hartree): -382.061152
Internal energy at 298.15 K (Hartree): -382.050151
Enthalpy at 298.15 K (Hartree): -382.049207
Free energy at 298.15 K (Hartree): -382.098509
Heat capacity at 298.15 K (cal/mol K): 38.265
Atomization energy at 0 K (kcal/mol): -1859.4949096641
Atomization energy at 298.15 K (kcal/mol): -1869.4785778541
Atomization enthalpy at 298.15 K (kcal/mol): -1880.147485872
Atomization free energy at 298.15 K (kcal/mol): -1733.3216750341