Molecule SMILES: Cc1c(ocn1)C(=O)C
Rotational constants A, B, C (GHz): 2.65053, 1.54838, 0.98933
Dipole moment mu (Debye): 2.3461
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1150.9152
Zero-point vibrational energy (Hartree): 0.123326
Internal energy at 0 K (Hartree): -437.952638
Internal energy at 298.15 K (Hartree): -437.943945
Enthalpy at 298.15 K (Hartree): -437.943001
Free energy at 298.15 K (Hartree): -437.986605
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1667.3391036841
Atomization energy at 298.15 K (kcal/mol): -1676.104776905
Atomization enthalpy at 298.15 K (kcal/mol): -1684.994696908
Atomization free energy at 298.15 K (kcal/mol): -1558.891115777