Molecule SMILES: C1CC1(CCO)C=O
Rotational constants A, B, C (GHz): 2.84527, 1.4349, 1.08394
Dipole moment mu (Debye): 2.547
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1113.6865
Zero-point vibrational energy (Hartree): 0.152266
Internal energy at 0 K (Hartree): -384.936392
Internal energy at 298.15 K (Hartree): -384.927601
Enthalpy at 298.15 K (Hartree): -384.926657
Free energy at 298.15 K (Hartree): -384.970026
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1709.2541948481
Atomization energy at 298.15 K (kcal/mol): -1719.735477675
Atomization enthalpy at 298.15 K (kcal/mol): -1729.812017197
Atomization free energy at 298.15 K (kcal/mol): -1589.97602911