Molecule SMILES: COCC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.13666, 0.98545, 0.91975
Dipole moment mu (Debye): 4.0812
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1259.8604
Zero-point vibrational energy (Hartree): 0.141377
Internal energy at 0 K (Hartree): -401.009842
Internal energy at 298.15 K (Hartree): -401.001371
Enthalpy at 298.15 K (Hartree): -401.000426
Free energy at 298.15 K (Hartree): -401.043713
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1606.7405595541
Atomization energy at 298.15 K (kcal/mol): -1616.533465008
Atomization enthalpy at 298.15 K (kcal/mol): -1626.016381016
Atomization free energy at 298.15 K (kcal/mol): -1493.9884874161