Molecule SMILES: Cc1c(ocn1)CC=O
Rotational constants A, B, C (GHz): 2.92866, 1.13842, 0.89248
Dipole moment mu (Debye): 1.7215
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1271.6591
Zero-point vibrational energy (Hartree): 0.123088
Internal energy at 0 K (Hartree): -437.933895
Internal energy at 298.15 K (Hartree): -437.925148
Enthalpy at 298.15 K (Hartree): -437.924204
Free energy at 298.15 K (Hartree): -437.969213
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1655.5777024971
Atomization energy at 298.15 K (kcal/mol): -1664.309490232
Atomization enthalpy at 298.15 K (kcal/mol): -1673.199410235
Atomization free energy at 298.15 K (kcal/mol): -1547.9774792491