Molecule SMILES: OC12CC3C(CC13O)C2
Rotational constants A, B, C (GHz): 2.25351, 2.06526, 1.66449
Dipole moment mu (Debye): 2.3641
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 919.9223
Zero-point vibrational energy (Hartree): 0.160547
Internal energy at 0 K (Hartree): -422.995664
Internal energy at 298.15 K (Hartree): -422.98828
Enthalpy at 298.15 K (Hartree): -422.987335
Free energy at 298.15 K (Hartree): -423.026725
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1842.599857348
Atomization energy at 298.15 K (kcal/mol): -1854.8532255911
Atomization enthalpy at 298.15 K (kcal/mol): -1865.5215061
Atomization free energy at 298.15 K (kcal/mol): -1712.579992548