Molecule SMILES: O=C1CC2NCC12C#N
Rotational constants A, B, C (GHz): 2.19207, 1.74075, 1.27961
Dipole moment mu (Debye): 4.6995
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1007.2976
Zero-point vibrational energy (Hartree): 0.112955
Internal energy at 0 K (Hartree): -416.793336
Internal energy at 298.15 K (Hartree): -416.785595
Enthalpy at 298.15 K (Hartree): -416.78465
Free energy at 298.15 K (Hartree): -416.82599
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1555.4473463851
Atomization energy at 298.15 K (kcal/mol): -1563.9218554301
Atomization enthalpy at 298.15 K (kcal/mol): -1572.218151919
Atomization free energy at 298.15 K (kcal/mol): -1452.8088368