Molecule SMILES: CC1C2OC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.43221, 1.80107, 1.2055
Dipole moment mu (Debye): 3.3704
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1029.9627
Zero-point vibrational energy (Hartree): 0.134927
Internal energy at 0 K (Hartree): -458.969855
Internal energy at 298.15 K (Hartree): -458.96162
Enthalpy at 298.15 K (Hartree): -458.960676
Free energy at 298.15 K (Hartree): -459.002612
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1690.0712447181
Atomization energy at 298.15 K (kcal/mol): -1700.012869805
Atomization enthalpy at 298.15 K (kcal/mol): -1709.495785813
Atomization free energy at 298.15 K (kcal/mol): -1574.2305732821