Molecule SMILES: CC1C=CC2CCC1O2
Rotational constants A, B, C (GHz): 2.84684, 1.6334, 1.40002
Dipole moment mu (Debye): 1.3853
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1036.8511
Zero-point vibrational energy (Hartree): 0.185729
Internal energy at 0 K (Hartree): -387.115972
Internal energy at 298.15 K (Hartree): -387.108387
Enthalpy at 298.15 K (Hartree): -387.107443
Free energy at 298.15 K (Hartree): -387.147657
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -2054.4274429691
Atomization energy at 298.15 K (kcal/mol): -2068.3324149001
Atomization enthalpy at 298.15 K (kcal/mol): -2080.187314928
Atomization free energy at 298.15 K (kcal/mol): -1911.6842056851