Molecule SMILES: CN(C)C1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.09968, 1.47546, 1.09655
Dipole moment mu (Debye): 5.0147
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1198.634
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -399.305012
Internal energy at 298.15 K (Hartree): -399.295079
Enthalpy at 298.15 K (Hartree): -399.294134
Free energy at 298.15 K (Hartree): -399.33953
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1863.572463146
Atomization energy at 298.15 K (kcal/mol): -1875.114236183
Atomization enthalpy at 298.15 K (kcal/mol): -1886.375512697
Atomization free energy at 298.15 K (kcal/mol): -1728.6241426601