Molecule SMILES: OC1C2CC(N2)C1C#N
Rotational constants A, B, C (GHz): 2.84678, 1.59276, 1.28511
Dipole moment mu (Debye): 5.8366
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 999.6553
Zero-point vibrational energy (Hartree): 0.138885
Internal energy at 0 K (Hartree): -417.989736
Internal energy at 298.15 K (Hartree): -417.98245
Enthalpy at 298.15 K (Hartree): -417.981506
Free energy at 298.15 K (Hartree): -418.021475
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1678.347494071
Atomization energy at 298.15 K (kcal/mol): -1688.884625199
Atomization enthalpy at 298.15 K (kcal/mol): -1698.367541207
Atomization free energy at 298.15 K (kcal/mol): -1561.7638519791