Molecule SMILES: CC12C3OC3C1OC2=O
Rotational constants A, B, C (GHz): 2.49571, 1.89419, 1.5406
Dipole moment mu (Debye): 5.224
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 904.2613
Zero-point vibrational energy (Hartree): 0.111669
Internal energy at 0 K (Hartree): -457.730984
Internal energy at 298.15 K (Hartree): -457.72373
Enthalpy at 298.15 K (Hartree): -457.722786
Free energy at 298.15 K (Hartree): -457.762556
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1540.5201622931
Atomization energy at 298.15 K (kcal/mol): -1549.300268221
Atomization enthalpy at 298.15 K (kcal/mol): -1557.597192219
Atomization free energy at 298.15 K (kcal/mol): -1437.3068544641