Molecule SMILES: O=C1NCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.79115, 1.19434, 1.0828
Dipole moment mu (Debye): 3.1855
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1096.2639
Zero-point vibrational energy (Hartree): 0.114805
Internal energy at 0 K (Hartree): -416.854356
Internal energy at 298.15 K (Hartree): -416.846868
Enthalpy at 298.15 K (Hartree): -416.845924
Free energy at 298.15 K (Hartree): -416.88646
Heat capacity at 298.15 K (cal/mol K): 28.264
Atomization energy at 0 K (kcal/mol): -1593.737945565
Atomization energy at 298.15 K (kcal/mol): -1602.371214387
Atomization enthalpy at 298.15 K (kcal/mol): -1610.668138385
Atomization free energy at 298.15 K (kcal/mol): -1490.75430603