Molecule SMILES: O=C1NCC2CC12C#N
Rotational constants A, B, C (GHz): 2.59711, 1.6621, 1.19476
Dipole moment mu (Debye): 6.8177
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1015.2334
Zero-point vibrational energy (Hartree): 0.114845
Internal energy at 0 K (Hartree): -416.853478
Internal energy at 298.15 K (Hartree): -416.845979
Enthalpy at 298.15 K (Hartree): -416.845035
Free energy at 298.15 K (Hartree): -416.885555
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1593.186992663
Atomization energy at 298.15 K (kcal/mol): -1601.8133588861
Atomization enthalpy at 298.15 K (kcal/mol): -1610.110282884
Atomization free energy at 298.15 K (kcal/mol): -1490.186410385