Molecule SMILES: CC1CC11OC2C(O)C12
Rotational constants A, B, C (GHz): 2.84594, 1.47067, 1.2275
Dipole moment mu (Debye): 1.5153
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1085.7851
Zero-point vibrational energy (Hartree): 0.157884
Internal energy at 0 K (Hartree): -422.959404
Internal energy at 298.15 K (Hartree): -422.950984
Enthalpy at 298.15 K (Hartree): -422.95004
Free energy at 298.15 K (Hartree): -422.992206
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1819.8463810081
Atomization energy at 298.15 K (kcal/mol): -1831.449649927
Atomization enthalpy at 298.15 K (kcal/mol): -1842.1185579451
Atomization free energy at 298.15 K (kcal/mol): -1690.919009377