Molecule SMILES: CC1(O)CC1(O)C=O
Rotational constants A, B, C (GHz): 3.30198, 1.6745, 1.393
Dipole moment mu (Debye): 3.3807
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 925.8616
Zero-point vibrational energy (Hartree): 0.126955
Internal energy at 0 K (Hartree): -420.872193
Internal energy at 298.15 K (Hartree): -420.863595
Enthalpy at 298.15 K (Hartree): -420.862651
Free energy at 298.15 K (Hartree): -420.9047
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1532.635511708
Atomization energy at 298.15 K (kcal/mol): -1541.460170775
Atomization enthalpy at 298.15 K (kcal/mol): -1550.350718287
Atomization free energy at 298.15 K (kcal/mol): -1425.765081427