Molecule SMILES: c1c(nco1)CC=O
Rotational constants A, B, C (GHz): 6.36093, 1.16224, 1.07744
Dipole moment mu (Debye): 2.6706
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1037.8001
Zero-point vibrational energy (Hartree): 0.095672
Internal energy at 0 K (Hartree): -398.636582
Internal energy at 298.15 K (Hartree): -398.6296
Enthalpy at 298.15 K (Hartree): -398.628656
Free energy at 298.15 K (Hartree): -398.669203
Heat capacity at 298.15 K (cal/mol K): 24.05
Atomization energy at 0 K (kcal/mol): -1373.201790042
Atomization energy at 298.15 K (kcal/mol): -1380.374845421
Atomization enthalpy at 298.15 K (kcal/mol): -1387.486404918
Atomization free energy at 298.15 K (kcal/mol): -1286.407255198