Molecule SMILES: CC1(CC1O)OC=N
Rotational constants A, B, C (GHz): 3.7421, 1.27146, 1.22243
Dipole moment mu (Debye): 3.4742
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1061.4978
Zero-point vibrational energy (Hartree): 0.139811
Internal energy at 0 K (Hartree): -400.97486
Internal energy at 298.15 K (Hartree): -400.966126
Enthalpy at 298.15 K (Hartree): -400.965182
Free energy at 298.15 K (Hartree): -401.008032
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1584.789039716
Atomization energy at 298.15 K (kcal/mol): -1594.416910303
Atomization enthalpy at 298.15 K (kcal/mol): -1603.9004538201
Atomization free energy at 298.15 K (kcal/mol): -1471.5983387871