Molecule SMILES: OC12CC1(OC2=N)C#N
Rotational constants A, B, C (GHz): 2.81405, 1.41427, 1.1797
Dipole moment mu (Debye): 2.389
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1028.9889
Zero-point vibrational energy (Hartree): 0.088264
Internal energy at 0 K (Hartree): -452.713858
Internal energy at 298.15 K (Hartree): -452.706133
Enthalpy at 298.15 K (Hartree): -452.705189
Free energy at 298.15 K (Hartree): -452.746225
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1369.2409532341
Atomization energy at 298.15 K (kcal/mol): -1375.947769426
Atomization enthalpy at 298.15 K (kcal/mol): -1383.058701414
Atomization free energy at 298.15 K (kcal/mol): -1279.537286666