Molecule SMILES: CN=COC(C)C=O
Rotational constants A, B, C (GHz): 6.37427, 0.83772, 0.77379
Dipole moment mu (Debye): 2.7991
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1455.9166
Zero-point vibrational energy (Hartree): 0.138007
Internal energy at 0 K (Hartree): -401.001969
Internal energy at 298.15 K (Hartree): -400.992378
Enthalpy at 298.15 K (Hartree): -400.991434
Free energy at 298.15 K (Hartree): -401.037474
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1601.800181197
Atomization energy at 298.15 K (kcal/mol): -1610.890276571
Atomization enthalpy at 298.15 K (kcal/mol): -1620.373820088
Atomization free energy at 298.15 K (kcal/mol): -1490.073458765