Molecule SMILES: OC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 3.30095, 2.90657, 1.89862
Dipole moment mu (Debye): 1.3006
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 722.6217
Zero-point vibrational energy (Hartree): 0.131569
Internal energy at 0 K (Hartree): -346.542904
Internal energy at 298.15 K (Hartree): -346.536837
Enthalpy at 298.15 K (Hartree): -346.535893
Free energy at 298.15 K (Hartree): -346.572481
Heat capacity at 298.15 K (cal/mol K): 25.663
Atomization energy at 0 K (kcal/mol): -1599.3554061331
Atomization energy at 298.15 K (kcal/mol): -1609.769545497
Atomization enthalpy at 298.15 K (kcal/mol): -1618.660093009
Atomization free energy at 298.15 K (kcal/mol): -1491.158421826