Molecule SMILES: O=COC1CC=CCO1
Rotational constants A, B, C (GHz): 4.47839, 0.96172, 0.82135
Dipole moment mu (Debye): 4.8268
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1346.5634
Zero-point vibrational energy (Hartree): 0.13588
Internal energy at 0 K (Hartree): -458.991848
Internal energy at 298.15 K (Hartree): -458.983666
Enthalpy at 298.15 K (Hartree): -458.982722
Free energy at 298.15 K (Hartree): -459.025304
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1703.8720501551
Atomization energy at 298.15 K (kcal/mol): -1713.8469332191
Atomization enthalpy at 298.15 K (kcal/mol): -1723.329849227
Atomization free energy at 298.15 K (kcal/mol): -1588.4700075101