Molecule SMILES: CCOC(CC)C(N)=O
Rotational constants A, B, C (GHz): 1.67384, 1.28713, 0.82476
Dipole moment mu (Debye): 3.7114
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1500.8411
Zero-point vibrational energy (Hartree): 0.19098
Internal energy at 0 K (Hartree): -441.520694
Internal energy at 298.15 K (Hartree): -441.509032
Enthalpy at 298.15 K (Hartree): -441.508088
Free energy at 298.15 K (Hartree): -441.558999
Heat capacity at 298.15 K (cal/mol K): 40.013
Atomization energy at 0 K (kcal/mol): -2022.7714964461
Atomization energy at 298.15 K (kcal/mol): -2035.0054119101
Atomization enthalpy at 298.15 K (kcal/mol): -2047.453307943
Atomization free energy at 298.15 K (kcal/mol): -1876.9327572651