Molecule SMILES: CC(O)CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.3667, 1.26011, 0.9877
Dipole moment mu (Debye): 3.0216
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1265.2666
Zero-point vibrational energy (Hartree): 0.155951
Internal energy at 0 K (Hartree): -460.152128
Internal energy at 298.15 K (Hartree): -460.14237
Enthalpy at 298.15 K (Hartree): -460.141426
Free energy at 298.15 K (Hartree): -460.186979
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1804.1065727611
Atomization energy at 298.15 K (kcal/mol): -1814.8696071291
Atomization enthalpy at 298.15 K (kcal/mol): -1825.538515147
Atomization free energy at 298.15 K (kcal/mol): -1676.208943399