Molecule SMILES: CC1(C)C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.08071, 1.45598, 1.19133
Dipole moment mu (Debye): 4.7404
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1167.5993
Zero-point vibrational energy (Hartree): 0.169696
Internal energy at 0 K (Hartree): -399.322398
Internal energy at 298.15 K (Hartree): -399.311862
Enthalpy at 298.15 K (Hartree): -399.310918
Free energy at 298.15 K (Hartree): -399.357149
Heat capacity at 298.15 K (cal/mol K): 38.733
Atomization energy at 0 K (kcal/mol): -1874.4823346201
Atomization energy at 298.15 K (kcal/mol): -1885.6457197301
Atomization enthalpy at 298.15 K (kcal/mol): -1896.907623753
Atomization free energy at 298.15 K (kcal/mol): -1739.680223731