Molecule SMILES: CC12N=COC3C1OC23
Rotational constants A, B, C (GHz): 2.88678, 2.11713, 1.42039
Dipole moment mu (Debye): 0.9287
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 890.5281
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -437.830766
Internal energy at 298.15 K (Hartree): -437.824134
Enthalpy at 298.15 K (Hartree): -437.82319
Free energy at 298.15 K (Hartree): -437.861407
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1590.863326836
Atomization energy at 298.15 K (kcal/mol): -1600.922296106
Atomization enthalpy at 298.15 K (kcal/mol): -1609.812216109
Atomization free energy at 298.15 K (kcal/mol): -1480.328243995