Molecule SMILES: OC12CCC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.32912, 1.50331, 1.46313
Dipole moment mu (Debye): 3.5644
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1014.9569
Zero-point vibrational energy (Hartree): 0.1364
Internal energy at 0 K (Hartree): -417.981064
Internal energy at 298.15 K (Hartree): -417.972857
Enthalpy at 298.15 K (Hartree): -417.971913
Free energy at 298.15 K (Hartree): -418.013836
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1672.905736023
Atomization energy at 298.15 K (kcal/mol): -1682.864931362
Atomization enthalpy at 298.15 K (kcal/mol): -1692.34784737
Atomization free energy at 298.15 K (kcal/mol): -1556.970310728