Molecule SMILES: CC1(O)COC(=N)C=C1
Rotational constants A, B, C (GHz): 3.43027, 1.2358, 1.11559
Dipole moment mu (Debye): 3.6252
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1145.6858
Zero-point vibrational energy (Hartree): 0.147374
Internal energy at 0 K (Hartree): -439.105061
Internal energy at 298.15 K (Hartree): -439.096381
Enthalpy at 298.15 K (Hartree): -439.095437
Free energy at 298.15 K (Hartree): -439.138131
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1762.6432880771
Atomization energy at 298.15 K (kcal/mol): -1773.194224403
Atomization enthalpy at 298.15 K (kcal/mol): -1783.270136416
Atomization free energy at 298.15 K (kcal/mol): -1640.261462825