Molecule SMILES: CCC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.4807, 1.55489, 1.13699
Dipole moment mu (Debye): 2.842
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1116.2654
Zero-point vibrational energy (Hartree): 0.157725
Internal energy at 0 K (Hartree): -422.960703
Internal energy at 298.15 K (Hartree): -422.952143
Enthalpy at 298.15 K (Hartree): -422.951199
Free energy at 298.15 K (Hartree): -422.994077
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1820.6615151991
Atomization energy at 298.15 K (kcal/mol): -1832.176932858
Atomization enthalpy at 298.15 K (kcal/mol): -1842.845840876
Atomization free energy at 298.15 K (kcal/mol): -1692.093078716