Molecule SMILES: CC(=NO)CC=O
Rotational constants A, B, C (GHz): 6.11744, 1.42368, 1.28103
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 58.32
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 906.7981
Zero-point vibrational energy (Hartree): 0.110176
Internal energy at 0 K (Hartree): -361.684892
Internal energy at 298.15 K (Hartree): -361.676647
Enthalpy at 298.15 K (Hartree): -361.675703
Free energy at 298.15 K (Hartree): -361.718785
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1307.0221808661
Atomization energy at 298.15 K (kcal/mol): -1314.290617613
Atomization enthalpy at 298.15 K (kcal/mol): -1321.995800624
Atomization free energy at 298.15 K (kcal/mol): -1216.7819941031