Molecule SMILES: CC(O)C1(O)CC2CC12
Rotational constants A, B, C (GHz): 2.69096, 1.29455, 1.22672
Dipole moment mu (Debye): 2.1427
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1156.9173
Zero-point vibrational energy (Hartree): 0.181338
Internal energy at 0 K (Hartree): -424.194374
Internal energy at 298.15 K (Hartree): -424.185259
Enthalpy at 298.15 K (Hartree): -424.184315
Free energy at 298.15 K (Hartree): -424.227594
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -1966.949550824
Atomization energy at 298.15 K (kcal/mol): -1979.893806476
Atomization enthalpy at 298.15 K (kcal/mol): -1991.7487065041
Atomization free energy at 298.15 K (kcal/mol): -1824.913516183