Molecule SMILES: CC1COC(=N1)C(C)=O
Rotational constants A, B, C (GHz): 3.41418, 1.11521, 0.89268
Dipole moment mu (Debye): 3.0402
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1318.7217
Zero-point vibrational energy (Hartree): 0.146323
Internal energy at 0 K (Hartree): -439.125509
Internal energy at 298.15 K (Hartree): -439.116203
Enthalpy at 298.15 K (Hartree): -439.115259
Free energy at 298.15 K (Hartree): -439.16091
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1775.4745921091
Atomization energy at 298.15 K (kcal/mol): -1785.632707801
Atomization enthalpy at 298.15 K (kcal/mol): -1795.708619814
Atomization free energy at 298.15 K (kcal/mol): -1654.555490336