Molecule SMILES: OC(C=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.58339, 0.90761, 0.86887
Dipole moment mu (Debye): 2.0556
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1395.9787
Zero-point vibrational energy (Hartree): 0.157131
Internal energy at 0 K (Hartree): -460.152593
Internal energy at 298.15 K (Hartree): -460.143122
Enthalpy at 298.15 K (Hartree): -460.142178
Free energy at 298.15 K (Hartree): -460.187405
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1804.3983644461
Atomization energy at 298.15 K (kcal/mol): -1815.341493897
Atomization enthalpy at 298.15 K (kcal/mol): -1826.010401915
Atomization free energy at 298.15 K (kcal/mol): -1676.476262233