Molecule SMILES: CC1(COCC1=O)C=O
Rotational constants A, B, C (GHz): 2.01852, 1.6902, 1.33689
Dipole moment mu (Debye): 2.2655
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1040.8269
Zero-point vibrational energy (Hartree): 0.133829
Internal energy at 0 K (Hartree): -458.990802
Internal energy at 298.15 K (Hartree): -458.981937
Enthalpy at 298.15 K (Hartree): -458.980993
Free energy at 298.15 K (Hartree): -459.024746
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1703.2156757411
Atomization energy at 298.15 K (kcal/mol): -1712.7619701581
Atomization enthalpy at 298.15 K (kcal/mol): -1722.2448861661
Atomization free energy at 298.15 K (kcal/mol): -1588.119857488