Molecule SMILES: CC1=NC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.72854, 1.2572, 1.06644
Dipole moment mu (Debye): 4.8254
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1115.4316
Zero-point vibrational energy (Hartree): 0.112721
Internal energy at 0 K (Hartree): -416.825931
Internal energy at 298.15 K (Hartree): -416.818203
Enthalpy at 298.15 K (Hartree): -416.817259
Free energy at 298.15 K (Hartree): -416.858223
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1575.9010022401
Atomization energy at 298.15 K (kcal/mol): -1584.383668902
Atomization enthalpy at 298.15 K (kcal/mol): -1592.6805929
Atomization free energy at 298.15 K (kcal/mol): -1473.035334397