Molecule SMILES: NC1C2OC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.27301, 1.63194, 1.20837
Dipole moment mu (Debye): 5.7869
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1014.5151
Zero-point vibrational energy (Hartree): 0.088981
Internal energy at 0 K (Hartree): -452.736024
Internal energy at 298.15 K (Hartree): -452.728145
Enthalpy at 298.15 K (Hartree): -452.727201
Free energy at 298.15 K (Hartree): -452.76868
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1383.150317728
Atomization energy at 298.15 K (kcal/mol): -1389.760497534
Atomization enthalpy at 298.15 K (kcal/mol): -1396.871429522
Atomization free energy at 298.15 K (kcal/mol): -1293.628001261