Molecule SMILES: CC(C#N)(C#N)N(C)C
Rotational constants A, B, C (GHz): 1.84958, 1.51066, 1.31885
Dipole moment mu (Debye): 4.1595
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1123.3992
Zero-point vibrational energy (Hartree): 0.145329
Internal energy at 0 K (Hartree): -398.130091
Internal energy at 298.15 K (Hartree): -398.119947
Enthalpy at 298.15 K (Hartree): -398.119003
Free energy at 298.15 K (Hartree): -398.164722
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1754.150581271
Atomization energy at 298.15 K (kcal/mol): -1763.7828444211
Atomization enthalpy at 298.15 K (kcal/mol): -1773.858756434
Atomization free energy at 298.15 K (kcal/mol): -1632.644131074