Molecule SMILES: OC1C(=O)N2CC12C#N
Rotational constants A, B, C (GHz): 2.96128, 1.3436, 1.13261
Dipole moment mu (Debye): 2.9016
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1045.9306
Zero-point vibrational energy (Hartree): 0.088201
Internal energy at 0 K (Hartree): -452.719979
Internal energy at 298.15 K (Hartree): -452.712071
Enthalpy at 298.15 K (Hartree): -452.711127
Free energy at 298.15 K (Hartree): -452.75265
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1373.0819358231
Atomization energy at 298.15 K (kcal/mol): -1379.673917868
Atomization enthalpy at 298.15 K (kcal/mol): -1386.784849856
Atomization free energy at 298.15 K (kcal/mol): -1283.5690319911