Molecule SMILES: CC1(CC2(CO2)C1)C=O
Rotational constants A, B, C (GHz): 3.47502, 1.06972, 0.95456
Dipole moment mu (Debye): 1.1784
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1268.369
Zero-point vibrational energy (Hartree): 0.156632
Internal energy at 0 K (Hartree): -423.006943
Internal energy at 298.15 K (Hartree): -422.997974
Enthalpy at 298.15 K (Hartree): -422.99703
Free energy at 298.15 K (Hartree): -423.040889
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1849.677531359
Atomization energy at 298.15 K (kcal/mol): -1860.9362978371
Atomization enthalpy at 298.15 K (kcal/mol): -1871.605205855
Atomization free energy at 298.15 K (kcal/mol): -1721.4680300241