Molecule SMILES: CC1=CC2CC1CCO2
Rotational constants A, B, C (GHz): 2.60079, 1.62409, 1.47229
Dipole moment mu (Debye): 1.8078
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1031.9108
Zero-point vibrational energy (Hartree): 0.185592
Internal energy at 0 K (Hartree): -387.108897
Internal energy at 298.15 K (Hartree): -387.101285
Enthalpy at 298.15 K (Hartree): -387.100341
Free energy at 298.15 K (Hartree): -387.140516
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -2049.9878167941
Atomization energy at 298.15 K (kcal/mol): -2063.8758459821
Atomization enthalpy at 298.15 K (kcal/mol): -2075.73074601
Atomization free energy at 298.15 K (kcal/mol): -1907.2031639161