Molecule SMILES: CCCC(C)(NC)C#N
Rotational constants A, B, C (GHz): 2.42323, 0.97765, 0.85924
Dipole moment mu (Debye): 4.2191
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1526.8659
Zero-point vibrational energy (Hartree): 0.203716
Internal energy at 0 K (Hartree): -384.48247
Internal energy at 298.15 K (Hartree): -384.471161
Enthalpy at 298.15 K (Hartree): -384.470217
Free energy at 298.15 K (Hartree): -384.518941
Heat capacity at 298.15 K (cal/mol K): 40.63
Atomization energy at 0 K (kcal/mol): -2123.190506698
Atomization energy at 298.15 K (kcal/mol): -2136.5351130921
Atomization enthalpy at 298.15 K (kcal/mol): -2149.57600513
Atomization free energy at 298.15 K (kcal/mol): -1969.71937555