Molecule SMILES: OC1CC2C(OC=N)C12
Rotational constants A, B, C (GHz): 2.83901, 1.32908, 1.08441
Dipole moment mu (Debye): 3.6671
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1148.8417
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -439.043446
Internal energy at 298.15 K (Hartree): -439.034962
Enthalpy at 298.15 K (Hartree): -439.034018
Free energy at 298.15 K (Hartree): -439.077832
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1723.9793210421
Atomization energy at 298.15 K (kcal/mol): -1734.6532491321
Atomization enthalpy at 298.15 K (kcal/mol): -1744.729161145
Atomization free energy at 298.15 K (kcal/mol): -1602.423297634