Molecule SMILES: O=COCC1CC2CC12
Rotational constants A, B, C (GHz): 4.51884, 0.80222, 0.76921
Dipole moment mu (Debye): 4.2853
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1499.2643
Zero-point vibrational energy (Hartree): 0.159074
Internal energy at 0 K (Hartree): -423.014615
Internal energy at 298.15 K (Hartree): -423.006021
Enthalpy at 298.15 K (Hartree): -423.005077
Free energy at 298.15 K (Hartree): -423.049351
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1854.491780407
Atomization energy at 298.15 K (kcal/mol): -1865.98586276
Atomization enthalpy at 298.15 K (kcal/mol): -1876.654770778
Atomization free energy at 298.15 K (kcal/mol): -1726.778011182