Molecule SMILES: CC1(N)C(N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.06861, 1.44882, 1.20122
Dipole moment mu (Debye): 4.7042
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1166.0116
Zero-point vibrational energy (Hartree): 0.169677
Internal energy at 0 K (Hartree): -399.323855
Internal energy at 298.15 K (Hartree): -399.313363
Enthalpy at 298.15 K (Hartree): -399.312418
Free energy at 298.15 K (Hartree): -399.358339
Heat capacity at 298.15 K (cal/mol K): 38.915
Atomization energy at 0 K (kcal/mol): -1875.396615233
Atomization energy at 298.15 K (kcal/mol): -1886.587610739
Atomization enthalpy at 298.15 K (kcal/mol): -1897.848887253
Atomization free energy at 298.15 K (kcal/mol): -1740.426959441