Molecule SMILES: CN=COC(C)CC=O
Rotational constants A, B, C (GHz): 2.64252, 0.75501, 0.61769
Dipole moment mu (Debye): 3.1919
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1819.2012
Zero-point vibrational energy (Hartree): 0.166598
Internal energy at 0 K (Hartree): -440.292554
Internal energy at 298.15 K (Hartree): -440.281691
Enthalpy at 298.15 K (Hartree): -440.280746
Free energy at 298.15 K (Hartree): -440.330245
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1879.9542131
Atomization energy at 298.15 K (kcal/mol): -1890.912402767
Atomization enthalpy at 298.15 K (kcal/mol): -1902.173679281
Atomization free energy at 298.15 K (kcal/mol): -1747.101145165