Molecule SMILES: CC12CC3OC1C3CO2
Rotational constants A, B, C (GHz): 2.50315, 2.14088, 1.59312
Dipole moment mu (Debye): 1.0549
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 911.8184
Zero-point vibrational energy (Hartree): 0.161402
Internal energy at 0 K (Hartree): -423.010753
Internal energy at 298.15 K (Hartree): -423.003906
Enthalpy at 298.15 K (Hartree): -423.002962
Free energy at 298.15 K (Hartree): -423.041492
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1852.0683406491
Atomization energy at 298.15 K (kcal/mol): -1864.658681225
Atomization enthalpy at 298.15 K (kcal/mol): -1875.3275892431
Atomization free energy at 298.15 K (kcal/mol): -1721.846417951