Molecule SMILES: CC1C(O)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.44456, 1.43762, 1.00769
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1183.3206
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -460.189479
Internal energy at 298.15 K (Hartree): -460.180257
Enthalpy at 298.15 K (Hartree): -460.179313
Free energy at 298.15 K (Hartree): -460.223466
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1827.5446614201
Atomization energy at 298.15 K (kcal/mol): -1838.6440406121
Atomization enthalpy at 298.15 K (kcal/mol): -1849.31294863
Atomization free energy at 298.15 K (kcal/mol): -1699.104864282