Molecule SMILES: CC1CC(COC=O)C1
Rotational constants A, B, C (GHz): 4.05954, 0.7046, 0.64289
Dipole moment mu (Debye): 4.2295
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1762.1856
Zero-point vibrational energy (Hartree): 0.181382
Internal energy at 0 K (Hartree): -424.244259
Internal energy at 298.15 K (Hartree): -424.234573
Enthalpy at 298.15 K (Hartree): -424.233628
Free energy at 298.15 K (Hartree): -424.280321
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1998.2528372891
Atomization energy at 298.15 K (kcal/mol): -2010.8387853021
Atomization enthalpy at 298.15 K (kcal/mol): -2022.6930578211
Atomization free energy at 298.15 K (kcal/mol): -1858.0001832261