Molecule SMILES: CC12CC3OCC13CO2
Rotational constants A, B, C (GHz): 2.62836, 1.68132, 1.51928
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 978.0493
Zero-point vibrational energy (Hartree): 0.159026
Internal energy at 0 K (Hartree): -422.967915
Internal energy at 298.15 K (Hartree): -422.96013
Enthalpy at 298.15 K (Hartree): -422.959186
Free energy at 298.15 K (Hartree): -422.999899
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1825.1871101071
Atomization energy at 298.15 K (kcal/mol): -1837.188847241
Atomization enthalpy at 298.15 K (kcal/mol): -1847.857755259
Atomization free energy at 298.15 K (kcal/mol): -1695.7464361141