Molecule SMILES: CC(=N)OC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.05435, 1.02758, 0.93104
Dipole moment mu (Debye): 3.208
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1349.5062
Zero-point vibrational energy (Hartree): 0.166259
Internal energy at 0 K (Hartree): -440.312053
Internal energy at 298.15 K (Hartree): -440.301225
Enthalpy at 298.15 K (Hartree): -440.300281
Free energy at 298.15 K (Hartree): -440.348657
Heat capacity at 298.15 K (cal/mol K): 38.2
Atomization energy at 0 K (kcal/mol): -1892.190011091
Atomization energy at 298.15 K (kcal/mol): -1903.170163573
Atomization enthalpy at 298.15 K (kcal/mol): -1914.432067596
Atomization free energy at 298.15 K (kcal/mol): -1758.654840873