Molecule SMILES: CC1OC(CO)C2CC12
Rotational constants A, B, C (GHz): 2.67949, 1.30323, 1.0091
Dipole moment mu (Debye): 2.6846
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1243.8757
Zero-point vibrational energy (Hartree): 0.183253
Internal energy at 0 K (Hartree): -424.223089
Internal energy at 298.15 K (Hartree): -424.214359
Enthalpy at 298.15 K (Hartree): -424.213415
Free energy at 298.15 K (Hartree): -424.256374
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1984.9684717591
Atomization energy at 298.15 K (kcal/mol): -1998.1543183761
Atomization enthalpy at 298.15 K (kcal/mol): -2010.009218404
Atomization free energy at 298.15 K (kcal/mol): -1842.973225203