Molecule SMILES: CC(C)CN(C)CC#N
Rotational constants A, B, C (GHz): 3.62572, 0.71813, 0.7019
Dipole moment mu (Debye): 4.1034
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1733.4644
Zero-point vibrational energy (Hartree): 0.203667
Internal energy at 0 K (Hartree): -384.476441
Internal energy at 298.15 K (Hartree): -384.465373
Enthalpy at 298.15 K (Hartree): -384.464429
Free energy at 298.15 K (Hartree): -384.513286
Heat capacity at 298.15 K (cal/mol K): 39.527
Atomization energy at 0 K (kcal/mol): -2119.4072549371
Atomization energy at 298.15 K (kcal/mol): -2132.9030910001
Atomization enthalpy at 298.15 K (kcal/mol): -2145.943983038
Atomization free energy at 298.15 K (kcal/mol): -1966.170812155