Molecule SMILES: CCOC(=NC)C(=O)C
Rotational constants A, B, C (GHz): 2.30657, 1.13959, 0.77742
Dipole moment mu (Debye): 2.2345
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1495.9521
Zero-point vibrational energy (Hartree): 0.166851
Internal energy at 0 K (Hartree): -440.308396
Internal energy at 298.15 K (Hartree): -440.297451
Enthalpy at 298.15 K (Hartree): -440.296507
Free energy at 298.15 K (Hartree): -440.346726
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -1889.8952106781
Atomization energy at 298.15 K (kcal/mol): -1900.801944607
Atomization enthalpy at 298.15 K (kcal/mol): -1912.06384863
Atomization free energy at 298.15 K (kcal/mol): -1757.443120994