Molecule SMILES: CNC(C)(C#N)C(C)C
Rotational constants A, B, C (GHz): 1.96005, 1.41128, 1.04091
Dipole moment mu (Debye): 3.0959
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1303.5704
Zero-point vibrational energy (Hartree): 0.203914
Internal energy at 0 K (Hartree): -384.484556
Internal energy at 298.15 K (Hartree): -384.47344
Enthalpy at 298.15 K (Hartree): -384.472496
Free energy at 298.15 K (Hartree): -384.520019
Heat capacity at 298.15 K (cal/mol K): 41.009
Atomization energy at 0 K (kcal/mol): -2124.499490472
Atomization energy at 298.15 K (kcal/mol): -2137.965206103
Atomization enthalpy at 298.15 K (kcal/mol): -2151.006098141
Atomization free energy at 298.15 K (kcal/mol): -1970.395830252