Molecule SMILES: OC12CC3N(C1)C23C#N
Rotational constants A, B, C (GHz): 2.69589, 1.58437, 1.33523
Dipole moment mu (Debye): 4.9592
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 978.6189
Zero-point vibrational energy (Hartree): 0.113381
Internal energy at 0 K (Hartree): -416.750964
Internal energy at 298.15 K (Hartree): -416.743728
Enthalpy at 298.15 K (Hartree): -416.742784
Free energy at 298.15 K (Hartree): -416.78255
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1528.8585350371
Atomization energy at 298.15 K (kcal/mol): -1537.649936127
Atomization enthalpy at 298.15 K (kcal/mol): -1545.946860125
Atomization free energy at 298.15 K (kcal/mol): -1425.5498458401