Molecule SMILES: CC1CC(=O)OC1C
Rotational constants A, B, C (GHz): 3.38863, 1.72791, 1.30807
Dipole moment mu (Debye): 4.4992
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 969.3902
Zero-point vibrational energy (Hartree): 0.154047
Internal energy at 0 K (Hartree): -385.002177
Internal energy at 298.15 K (Hartree): -384.994273
Enthalpy at 298.15 K (Hartree): -384.993329
Free energy at 298.15 K (Hartree): -385.034262
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1750.5348744131
Atomization energy at 298.15 K (kcal/mol): -1761.5727577231
Atomization enthalpy at 298.15 K (kcal/mol): -1771.6492972451
Atomization free energy at 298.15 K (kcal/mol): -1630.2846972341