Molecule SMILES: CC(C)(C)N=COC
Rotational constants A, B, C (GHz): 4.08801, 0.98005, 0.96285
Dipole moment mu (Debye): 2.6755
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1362.0164
Zero-point vibrational energy (Hartree): 0.184984
Internal energy at 0 K (Hartree): -366.26608
Internal energy at 298.15 K (Hartree): -366.255729
Enthalpy at 298.15 K (Hartree): -366.254785
Free energy at 298.15 K (Hartree): -366.301573
Heat capacity at 298.15 K (cal/mol K): 36.826
Atomization energy at 0 K (kcal/mol): -1903.522823631
Atomization energy at 298.15 K (kcal/mol): -1915.69085065
Atomization enthalpy at 298.15 K (kcal/mol): -1927.546378187
Atomization free energy at 298.15 K (kcal/mol): -1765.302671219