Molecule SMILES: CCOC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.32627, 1.20768, 0.87693
Dipole moment mu (Debye): 2.7965
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1380.7805
Zero-point vibrational energy (Hartree): 0.169153
Internal energy at 0 K (Hartree): -440.304339
Internal energy at 298.15 K (Hartree): -440.294315
Enthalpy at 298.15 K (Hartree): -440.293371
Free energy at 298.15 K (Hartree): -440.340041
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1887.3494066651
Atomization energy at 298.15 K (kcal/mol): -1898.834076383
Atomization enthalpy at 298.15 K (kcal/mol): -1910.095980406
Atomization free energy at 298.15 K (kcal/mol): -1753.248223329