Molecule SMILES: C1CC1(CC=O)CC=O
Rotational constants A, B, C (GHz): 1.62141, 1.42971, 0.85932
Dipole moment mu (Debye): 4.8281
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1359.4955
Zero-point vibrational energy (Hartree): 0.155646
Internal energy at 0 K (Hartree): -423.028576
Internal energy at 298.15 K (Hartree): -423.018769
Enthalpy at 298.15 K (Hartree): -423.017824
Free energy at 298.15 K (Hartree): -423.06498
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1863.2524335561
Atomization energy at 298.15 K (kcal/mol): -1873.9853474921
Atomization enthalpy at 298.15 K (kcal/mol): -1884.653628001
Atomization free energy at 298.15 K (kcal/mol): -1736.5853493431