Molecule SMILES: CN=COC(C)C(C)O
Rotational constants A, B, C (GHz): 3.39109, 0.7413, 0.64278
Dipole moment mu (Debye): 2.8928
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1800.5595
Zero-point vibrational energy (Hartree): 0.190135
Internal energy at 0 K (Hartree): -441.485605
Internal energy at 298.15 K (Hartree): -441.474256
Enthalpy at 298.15 K (Hartree): -441.473312
Free energy at 298.15 K (Hartree): -441.522784
Heat capacity at 298.15 K (cal/mol K): 40.067
Atomization energy at 0 K (kcal/mol): -2000.7528331451
Atomization energy at 298.15 K (kcal/mol): -2013.183158926
Atomization enthalpy at 298.15 K (kcal/mol): -2025.631054959
Atomization free energy at 298.15 K (kcal/mol): -1854.20751883