Molecule SMILES: c1c(ocn1)CC=O
Rotational constants A, B, C (GHz): 6.44368, 1.17083, 1.08718
Dipole moment mu (Debye): 1.8919
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1032.2852
Zero-point vibrational energy (Hartree): 0.095566
Internal energy at 0 K (Hartree): -398.636505
Internal energy at 298.15 K (Hartree): -398.62948
Enthalpy at 298.15 K (Hartree): -398.628536
Free energy at 298.15 K (Hartree): -398.669244
Heat capacity at 298.15 K (cal/mol K): 24.038
Atomization energy at 0 K (kcal/mol): -1373.1534718491
Atomization energy at 298.15 K (kcal/mol): -1380.2995443411
Atomization enthalpy at 298.15 K (kcal/mol): -1387.411103838
Atomization free energy at 298.15 K (kcal/mol): -1286.432983067