Molecule SMILES: CC1(CO1)C=O
Rotational constants A, B, C (GHz): 6.21253, 3.0959, 2.43202
Dipole moment mu (Debye): 2.2978
Isotropic polarizability alpha (Bohr^3): 47.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 538.1677
Zero-point vibrational energy (Hartree): 0.094183
Internal energy at 0 K (Hartree): -306.358581
Internal energy at 298.15 K (Hartree): -306.352296
Enthalpy at 298.15 K (Hartree): -306.351351
Free energy at 298.15 K (Hartree): -306.388334
Heat capacity at 298.15 K (cal/mol K): 21.75
Atomization energy at 0 K (kcal/mol): -1155.053933773
Atomization energy at 298.15 K (kcal/mol): -1161.7751826721
Atomization enthalpy at 298.15 K (kcal/mol): -1168.294373673
Atomization free energy at 298.15 K (kcal/mol): -1078.33656596