Molecule SMILES: CC12OC3C(O1)C3C2=O
Rotational constants A, B, C (GHz): 2.54916, 2.19576, 1.63584
Dipole moment mu (Debye): 2.4314
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 849.957
Zero-point vibrational energy (Hartree): 0.112521
Internal energy at 0 K (Hartree): -457.761882
Internal energy at 298.15 K (Hartree): -457.755013
Enthalpy at 298.15 K (Hartree): -457.754069
Free energy at 298.15 K (Hartree): -457.793022
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1559.9089353751
Atomization energy at 298.15 K (kcal/mol): -1568.9306322681
Atomization enthalpy at 298.15 K (kcal/mol): -1577.2275562661
Atomization free energy at 298.15 K (kcal/mol): -1456.424543658