Molecule SMILES: CCOC(=O)NC
Rotational constants A, B, C (GHz): 8.11134, 1.31108, 1.1531
Dipole moment mu (Debye): 2.3745
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1038.2987
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -362.962787
Internal energy at 298.15 K (Hartree): -362.954042
Enthalpy at 298.15 K (Hartree): -362.953098
Free energy at 298.15 K (Hartree): -362.996943
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1481.061174507
Atomization energy at 298.15 K (kcal/mol): -1489.792962242
Atomization enthalpy at 298.15 K (kcal/mol): -1498.684137263
Atomization free energy at 298.15 K (kcal/mol): -1377.615060839