Molecule SMILES: CC12C(O)C3(O)C1CC23
Rotational constants A, B, C (GHz): 2.18183, 1.98167, 1.25254
Dipole moment mu (Debye): 2.6023
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1040.0175
Zero-point vibrational energy (Hartree): 0.157658
Internal energy at 0 K (Hartree): -422.952999
Internal energy at 298.15 K (Hartree): -422.944377
Enthalpy at 298.15 K (Hartree): -422.943433
Free energy at 298.15 K (Hartree): -422.985472
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1815.827185863
Atomization energy at 298.15 K (kcal/mol): -1827.303697964
Atomization enthalpy at 298.15 K (kcal/mol): -1837.9726059821
Atomization free energy at 298.15 K (kcal/mol): -1686.693363771