Molecule SMILES: CC(C)(C)CN=COC
Rotational constants A, B, C (GHz): 3.74715, 0.66734, 0.66087
Dipole moment mu (Debye): 2.8186
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1883.0384
Zero-point vibrational energy (Hartree): 0.213352
Internal energy at 0 K (Hartree): -405.554945
Internal energy at 298.15 K (Hartree): -405.543218
Enthalpy at 298.15 K (Hartree): -405.542274
Free energy at 298.15 K (Hartree): -405.592758
Heat capacity at 298.15 K (cal/mol K): 41.521
Atomization energy at 0 K (kcal/mol): -2180.597540054
Atomization energy at 298.15 K (kcal/mol): -2194.5684004301
Atomization enthalpy at 298.15 K (kcal/mol): -2208.202288473
Atomization free energy at 298.15 K (kcal/mol): -2021.335128345