Molecule SMILES: CC12N=COC1C1OC21
Rotational constants A, B, C (GHz): 2.35957, 2.27789, 1.64815
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 866.7489
Zero-point vibrational energy (Hartree): 0.124761
Internal energy at 0 K (Hartree): -437.854878
Internal energy at 298.15 K (Hartree): -437.847956
Enthalpy at 298.15 K (Hartree): -437.847012
Free energy at 298.15 K (Hartree): -437.885869
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1605.993823844
Atomization energy at 298.15 K (kcal/mol): -1615.870815504
Atomization enthalpy at 298.15 K (kcal/mol): -1624.760735507
Atomization free energy at 298.15 K (kcal/mol): -1495.678369153