Molecule SMILES: CC(CN(C)C)C#N
Rotational constants A, B, C (GHz): 3.757, 1.0481, 1.00503
Dipole moment mu (Debye): 4.1838
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1269.9584
Zero-point vibrational energy (Hartree): 0.175768
Internal energy at 0 K (Hartree): -345.190422
Internal energy at 298.15 K (Hartree): -345.180685
Enthalpy at 298.15 K (Hartree): -345.179741
Free energy at 298.15 K (Hartree): -345.22519
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1844.118429128
Atomization energy at 298.15 K (kcal/mol): -1855.783193929
Atomization enthalpy at 298.15 K (kcal/mol): -1867.045725461
Atomization free energy at 298.15 K (kcal/mol): -1712.07673033