Molecule SMILES: CCCC(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.4997, 0.95978, 0.84068
Dipole moment mu (Debye): 3.9959
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1514.3328
Zero-point vibrational energy (Hartree): 0.193721
Internal energy at 0 K (Hartree): -400.537049
Internal energy at 298.15 K (Hartree): -400.525999
Enthalpy at 298.15 K (Hartree): -400.525055
Free energy at 298.15 K (Hartree): -400.573126
Heat capacity at 298.15 K (cal/mol K): 40.048
Atomization energy at 0 K (kcal/mol): -2008.8351490651
Atomization energy at 298.15 K (kcal/mol): -2021.4531000371
Atomization enthalpy at 298.15 K (kcal/mol): -2033.90099607
Atomization free energy at 298.15 K (kcal/mol): -1861.494153338