Molecule SMILES: CC12CCC3(O)C1OC23
Rotational constants A, B, C (GHz): 2.81707, 1.84545, 1.29783
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 998.7199
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -422.979425
Internal energy at 298.15 K (Hartree): -422.971871
Enthalpy at 298.15 K (Hartree): -422.970927
Free energy at 298.15 K (Hartree): -423.010753
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1832.4097386971
Atomization energy at 298.15 K (kcal/mol): -1844.5564304101
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2253384281
Atomization free energy at 298.15 K (kcal/mol): -1702.5574188001