Molecule SMILES: CC(C)C(C#N)N(C)C
Rotational constants A, B, C (GHz): 1.94795, 1.37657, 0.98796
Dipole moment mu (Debye): 3.9094
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1342.9103
Zero-point vibrational energy (Hartree): 0.20355
Internal energy at 0 K (Hartree): -384.475194
Internal energy at 298.15 K (Hartree): -384.464132
Enthalpy at 298.15 K (Hartree): -384.463188
Free energy at 298.15 K (Hartree): -384.511147
Heat capacity at 298.15 K (cal/mol K): 40.097
Atomization energy at 0 K (kcal/mol): -2118.624751214
Atomization energy at 298.15 K (kcal/mol): -2132.1243523311
Atomization enthalpy at 298.15 K (kcal/mol): -2145.165244369
Atomization free energy at 298.15 K (kcal/mol): -1964.8285704041