Molecule SMILES: CC1(C=O)C2CCC1O2
Rotational constants A, B, C (GHz): 3.19775, 1.41227, 1.23169
Dipole moment mu (Debye): 2.8393
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1065.4777
Zero-point vibrational energy (Hartree): 0.159351
Internal energy at 0 K (Hartree): -423.017472
Internal energy at 298.15 K (Hartree): -423.009409
Enthalpy at 298.15 K (Hartree): -423.008464
Free energy at 298.15 K (Hartree): -423.050004
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1856.2845736201
Atomization energy at 298.15 K (kcal/mol): -1868.111863252
Atomization enthalpy at 298.15 K (kcal/mol): -1878.780143761
Atomization free energy at 298.15 K (kcal/mol): -1727.187774559