Molecule SMILES: CC12CNC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.07631, 1.3385, 1.11088
Dipole moment mu (Debye): 4.7796
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1112.1197
Zero-point vibrational energy (Hartree): 0.135849
Internal energy at 0 K (Hartree): -417.973038
Internal energy at 298.15 K (Hartree): -417.96483
Enthalpy at 298.15 K (Hartree): -417.963886
Free energy at 298.15 K (Hartree): -418.005917
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1667.869348789
Atomization energy at 298.15 K (kcal/mol): -1677.8279166191
Atomization enthalpy at 298.15 K (kcal/mol): -1687.310832627
Atomization free energy at 298.15 K (kcal/mol): -1552.001066957