Molecule SMILES: N=C1CC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.86085, 1.2154, 1.05249
Dipole moment mu (Debye): 2.8874
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1106.7605
Zero-point vibrational energy (Hartree): 0.113807
Internal energy at 0 K (Hartree): -416.825622
Internal energy at 298.15 K (Hartree): -416.818211
Enthalpy at 298.15 K (Hartree): -416.817267
Free energy at 298.15 K (Hartree): -416.857794
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1575.7071019591
Atomization energy at 298.15 K (kcal/mol): -1584.3886889741
Atomization enthalpy at 298.15 K (kcal/mol): -1592.685612972
Atomization free energy at 298.15 K (kcal/mol): -1472.766133036