Molecule SMILES: O=CN1CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.13016, 1.17774, 1.07498
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1086.2429
Zero-point vibrational energy (Hartree): 0.125561
Internal energy at 0 K (Hartree): -437.839874
Internal energy at 298.15 K (Hartree): -437.833054
Enthalpy at 298.15 K (Hartree): -437.83211
Free energy at 298.15 K (Hartree): -437.871838
Heat capacity at 298.15 K (cal/mol K): 26.408
Atomization energy at 0 K (kcal/mol): -1596.5786788081
Atomization energy at 298.15 K (kcal/mol): -1606.5196763861
Atomization enthalpy at 298.15 K (kcal/mol): -1615.409596389
Atomization free energy at 298.15 K (kcal/mol): -1486.8737903741