Molecule SMILES: O=C1CC2(NCC12)C#N
Rotational constants A, B, C (GHz): 3.10731, 1.36574, 1.12545
Dipole moment mu (Debye): 1.8644
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1060.3861
Zero-point vibrational energy (Hartree): 0.112819
Internal energy at 0 K (Hartree): -416.793946
Internal energy at 298.15 K (Hartree): -416.786301
Enthalpy at 298.15 K (Hartree): -416.785357
Free energy at 298.15 K (Hartree): -416.826376
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1555.830126875
Atomization energy at 298.15 K (kcal/mol): -1564.364876784
Atomization enthalpy at 298.15 K (kcal/mol): -1572.661800782
Atomization free energy at 298.15 K (kcal/mol): -1453.051055274