Molecule SMILES: CC12C3CC1(CO)OC23
Rotational constants A, B, C (GHz): 2.84853, 1.4096, 1.25304
Dipole moment mu (Debye): 2.4914
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1090.4043
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -422.959891
Internal energy at 298.15 K (Hartree): -422.951467
Enthalpy at 298.15 K (Hartree): -422.950523
Free energy at 298.15 K (Hartree): -422.992866
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1820.1519778911
Atomization energy at 298.15 K (kcal/mol): -1831.7527367741
Atomization enthalpy at 298.15 K (kcal/mol): -1842.421644792
Atomization free energy at 298.15 K (kcal/mol): -1691.3331653171