Molecule SMILES: CC1COC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.11891, 1.18756, 1.01921
Dipole moment mu (Debye): 3.1322
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1216.1374
Zero-point vibrational energy (Hartree): 0.157175
Internal energy at 0 K (Hartree): -423.020382
Internal energy at 298.15 K (Hartree): -423.01167
Enthalpy at 298.15 K (Hartree): -423.010726
Free energy at 298.15 K (Hartree): -423.054592
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1858.1106248101
Atomization energy at 298.15 K (kcal/mol): -1869.530661101
Atomization enthalpy at 298.15 K (kcal/mol): -1880.199569119
Atomization free energy at 298.15 K (kcal/mol): -1730.066785851