Molecule SMILES: COCC1CN(C)C1=O
Rotational constants A, B, C (GHz): 3.57284, 0.88035, 0.76485
Dipole moment mu (Debye): 2.8045
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1537.2619
Zero-point vibrational energy (Hartree): 0.169688
Internal energy at 0 K (Hartree): -440.293945
Internal energy at 298.15 K (Hartree): -440.283794
Enthalpy at 298.15 K (Hartree): -440.28285
Free energy at 298.15 K (Hartree): -440.330272
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1880.8270781191
Atomization energy at 298.15 K (kcal/mol): -1892.232054194
Atomization enthalpy at 298.15 K (kcal/mol): -1903.493958217
Atomization free energy at 298.15 K (kcal/mol): -1747.118087908