Molecule SMILES: CC12CC3COC13CO2
Rotational constants A, B, C (GHz): 2.59821, 1.70449, 1.54094
Dipole moment mu (Debye): 1.556
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 976.226
Zero-point vibrational energy (Hartree): 0.159076
Internal energy at 0 K (Hartree): -422.969715
Internal energy at 298.15 K (Hartree): -422.961921
Enthalpy at 298.15 K (Hartree): -422.960977
Free energy at 298.15 K (Hartree): -423.001709
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1826.3166263071
Atomization energy at 298.15 K (kcal/mol): -1838.3127158601
Atomization enthalpy at 298.15 K (kcal/mol): -1848.9816238781
Atomization free energy at 298.15 K (kcal/mol): -1696.8822274041