Molecule SMILES: OC1C2CN2CC1C#N
Rotational constants A, B, C (GHz): 3.34812, 1.36112, 1.13329
Dipole moment mu (Debye): 2.388
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1070.4977
Zero-point vibrational energy (Hartree): 0.13777
Internal energy at 0 K (Hartree): -417.993528
Internal energy at 298.15 K (Hartree): -417.985767
Enthalpy at 298.15 K (Hartree): -417.984823
Free energy at 298.15 K (Hartree): -418.025874
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1680.7270081991
Atomization energy at 298.15 K (kcal/mol): -1690.966072552
Atomization enthalpy at 298.15 K (kcal/mol): -1700.44898856
Atomization free energy at 298.15 K (kcal/mol): -1564.52426407