Molecule SMILES: CCCC(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.15737, 1.00152, 0.81248
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1562.9102
Zero-point vibrational energy (Hartree): 0.20393
Internal energy at 0 K (Hartree): -384.478581
Internal energy at 298.15 K (Hartree): -384.467357
Enthalpy at 298.15 K (Hartree): -384.466413
Free energy at 298.15 K (Hartree): -384.515481
Heat capacity at 298.15 K (cal/mol K): 39.661
Atomization energy at 0 K (kcal/mol): -2120.7501241971
Atomization energy at 298.15 K (kcal/mol): -2134.1480688561
Atomization enthalpy at 298.15 K (kcal/mol): -2147.188960894
Atomization free energy at 298.15 K (kcal/mol): -1967.5481944101