Molecule SMILES: CC(O)C12CC(C1)CC2
Rotational constants A, B, C (GHz): 2.94909, 1.22887, 1.19074
Dipole moment mu (Debye): 1.4375
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1200.4465
Zero-point vibrational energy (Hartree): 0.207087
Internal energy at 0 K (Hartree): -388.287236
Internal energy at 298.15 K (Hartree): -388.278442
Enthalpy at 298.15 K (Hartree): -388.277498
Free energy at 298.15 K (Hartree): -388.320419
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -2161.5545244311
Atomization energy at 298.15 K (kcal/mol): -2176.477943469
Atomization enthalpy at 298.15 K (kcal/mol): -2189.518835507
Atomization free energy at 298.15 K (kcal/mol): -2006.380333857