Molecule SMILES: CC(O)C1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.86598, 1.1064, 0.86893
Dipole moment mu (Debye): 3.6489
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1363.5867
Zero-point vibrational energy (Hartree): 0.179771
Internal energy at 0 K (Hartree): -424.239157
Internal energy at 298.15 K (Hartree): -424.229059
Enthalpy at 298.15 K (Hartree): -424.228115
Free energy at 298.15 K (Hartree): -424.274471
Heat capacity at 298.15 K (cal/mol K): 37.238
Atomization energy at 0 K (kcal/mol): -1995.051286371
Atomization energy at 298.15 K (kcal/mol): -2007.378700676
Atomization enthalpy at 298.15 K (kcal/mol): -2019.233600704
Atomization free energy at 298.15 K (kcal/mol): -1854.329255576