Molecule SMILES: COCC=O
Rotational constants A, B, C (GHz): 29.05433, 2.28555, 2.17705
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 40.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 546.3932
Zero-point vibrational energy (Hartree): 0.088447
Internal energy at 0 K (Hartree): -268.27324
Internal energy at 298.15 K (Hartree): -268.267033
Enthalpy at 298.15 K (Hartree): -268.266088
Free energy at 298.15 K (Hartree): -268.30312
Heat capacity at 298.15 K (cal/mol K): 19.186
Atomization energy at 0 K (kcal/mol): -1005.349739152
Atomization energy at 298.15 K (kcal/mol): -1011.2307535
Atomization enthalpy at 298.15 K (kcal/mol): -1017.157576005
Atomization free energy at 298.15 K (kcal/mol): -937.839183387