Molecule SMILES: C1CC1(C=O)C2COC2
Rotational constants A, B, C (GHz): 2.79393, 1.24273, 1.06489
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1190.1475
Zero-point vibrational energy (Hartree): 0.158669
Internal energy at 0 K (Hartree): -422.997373
Internal energy at 298.15 K (Hartree): -422.988771
Enthalpy at 298.15 K (Hartree): -422.987826
Free energy at 298.15 K (Hartree): -423.0311
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1843.6722702291
Atomization energy at 298.15 K (kcal/mol): -1855.1613325101
Atomization enthalpy at 298.15 K (kcal/mol): -1865.829613019
Atomization free energy at 298.15 K (kcal/mol): -1715.325344423