Molecule SMILES: CC(=O)C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.49952, 1.22573, 1.10793
Dipole moment mu (Debye): 1.3835
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1157.617
Zero-point vibrational energy (Hartree): 0.159526
Internal energy at 0 K (Hartree): -423.020453
Internal energy at 298.15 K (Hartree): -423.01239
Enthalpy at 298.15 K (Hartree): -423.011446
Free energy at 298.15 K (Hartree): -423.053648
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1858.155177949
Atomization energy at 298.15 K (kcal/mol): -1869.982467581
Atomization enthalpy at 298.15 K (kcal/mol): -1880.651375599
Atomization free energy at 298.15 K (kcal/mol): -1729.474417355