Molecule SMILES: CC(=O)Oc1cnoc1
Rotational constants A, B, C (GHz): 5.0852, 1.00964, 0.84681
Dipole moment mu (Debye): 4.2306
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1275.4533
Zero-point vibrational energy (Hartree): 0.099765
Internal energy at 0 K (Hartree): -473.83988
Internal energy at 298.15 K (Hartree): -473.831795
Enthalpy at 298.15 K (Hartree): -473.83085
Free energy at 298.15 K (Hartree): -473.874444
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1460.2492110131
Atomization energy at 298.15 K (kcal/mol): -1467.618676709
Atomization enthalpy at 298.15 K (kcal/mol): -1475.321977193
Atomization free energy at 298.15 K (kcal/mol): -1365.290784079