Molecule SMILES: CC1CCOC2C(O)C12
Rotational constants A, B, C (GHz): 2.1188, 1.80022, 1.32282
Dipole moment mu (Debye): 1.892
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1071.5568
Zero-point vibrational energy (Hartree): 0.184091
Internal energy at 0 K (Hartree): -424.213827
Internal energy at 298.15 K (Hartree): -424.205516
Enthalpy at 298.15 K (Hartree): -424.204572
Free energy at 298.15 K (Hartree): -424.246255
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1979.1564834011
Atomization energy at 298.15 K (kcal/mol): -1992.605256289
Atomization enthalpy at 298.15 K (kcal/mol): -2004.460156317
Atomization free energy at 298.15 K (kcal/mol): -1836.623461632