Molecule SMILES: O=COC1C2CC1O2
Rotational constants A, B, C (GHz): 6.9214, 1.15166, 1.1058
Dipole moment mu (Debye): 1.9479
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1035.7355
Zero-point vibrational energy (Hartree): 0.106206
Internal energy at 0 K (Hartree): -419.618086
Internal energy at 298.15 K (Hartree): -419.611244
Enthalpy at 298.15 K (Hartree): -419.6103
Free energy at 298.15 K (Hartree): -419.65019
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1373.5237021591
Atomization energy at 298.15 K (kcal/mol): -1381.673161542
Atomization enthalpy at 298.15 K (kcal/mol): -1389.377717044
Atomization free energy at 298.15 K (kcal/mol): -1279.771347523