Molecule SMILES: COCC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.20749, 0.77152, 0.74224
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1626.5387
Zero-point vibrational energy (Hartree): 0.167927
Internal energy at 0 K (Hartree): -440.248662
Internal energy at 298.15 K (Hartree): -440.238511
Enthalpy at 298.15 K (Hartree): -440.237567
Free energy at 298.15 K (Hartree): -440.28466
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1852.4115880721
Atomization energy at 298.15 K (kcal/mol): -1863.8165641471
Atomization enthalpy at 298.15 K (kcal/mol): -1875.07846817
Atomization free energy at 298.15 K (kcal/mol): -1718.4961474