Molecule SMILES: O=CC1N=COC11CC1
Rotational constants A, B, C (GHz): 2.26999, 1.87911, 1.17843
Dipole moment mu (Debye): 1.7726
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1024.4423
Zero-point vibrational energy (Hartree): 0.123607
Internal energy at 0 K (Hartree): -437.88636
Internal energy at 298.15 K (Hartree): -437.87847
Enthalpy at 298.15 K (Hartree): -437.877525
Free energy at 298.15 K (Hartree): -437.919707
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1625.7490621821
Atomization energy at 298.15 K (kcal/mol): -1635.01862513
Atomization enthalpy at 298.15 K (kcal/mol): -1643.907917624
Atomization free energy at 298.15 K (kcal/mol): -1516.9120186951