Molecule SMILES: CCOC(=O)NC1CC1
Rotational constants A, B, C (GHz): 5.41018, 0.71075, 0.65702
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1762.7131
Zero-point vibrational energy (Hartree): 0.169886
Internal energy at 0 K (Hartree): -440.317234
Internal energy at 298.15 K (Hartree): -440.307196
Enthalpy at 298.15 K (Hartree): -440.306252
Free energy at 298.15 K (Hartree): -440.353774
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -1895.44113522
Atomization energy at 298.15 K (kcal/mol): -1906.917019812
Atomization enthalpy at 298.15 K (kcal/mol): -1918.178923835
Atomization free energy at 298.15 K (kcal/mol): -1761.865804426