Molecule SMILES: O=CN1C2CC1COC2
Rotational constants A, B, C (GHz): 3.32286, 1.31199, 1.22325
Dipole moment mu (Debye): 3.2533
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1069.9636
Zero-point vibrational energy (Hartree): 0.149813
Internal energy at 0 K (Hartree): -439.084445
Internal energy at 298.15 K (Hartree): -439.077019
Enthalpy at 298.15 K (Hartree): -439.076075
Free energy at 298.15 K (Hartree): -439.116774
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1749.7065625331
Atomization energy at 298.15 K (kcal/mol): -1761.0443951451
Atomization enthalpy at 298.15 K (kcal/mol): -1771.120307158
Atomization free energy at 298.15 K (kcal/mol): -1626.859753112