Molecule SMILES: CC1CC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.46478, 1.53722, 1.16096
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1117.7226
Zero-point vibrational energy (Hartree): 0.159199
Internal energy at 0 K (Hartree): -423.067524
Internal energy at 298.15 K (Hartree): -423.059254
Enthalpy at 298.15 K (Hartree): -423.05831
Free energy at 298.15 K (Hartree): -423.100333
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1887.692654088
Atomization energy at 298.15 K (kcal/mol): -1899.3900493571
Atomization enthalpy at 298.15 K (kcal/mol): -1910.0589573751
Atomization free energy at 298.15 K (kcal/mol): -1758.76967502