Molecule SMILES: O=CN1CC2COC2C1
Rotational constants A, B, C (GHz): 3.24528, 1.27633, 1.17171
Dipole moment mu (Debye): 4.8415
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1101.4682
Zero-point vibrational energy (Hartree): 0.14982
Internal energy at 0 K (Hartree): -439.099407
Internal energy at 298.15 K (Hartree): -439.091786
Enthalpy at 298.15 K (Hartree): -439.090842
Free energy at 298.15 K (Hartree): -439.132297
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1759.095352191
Atomization energy at 298.15 K (kcal/mol): -1770.3108205481
Atomization enthalpy at 298.15 K (kcal/mol): -1780.386732561
Atomization free energy at 298.15 K (kcal/mol): -1636.600575319