Molecule SMILES: CC1CC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.59231, 1.68535, 1.47396
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1022.005
Zero-point vibrational energy (Hartree): 0.18579
Internal energy at 0 K (Hartree): -387.114929
Internal energy at 298.15 K (Hartree): -387.107436
Enthalpy at 298.15 K (Hartree): -387.106492
Free energy at 298.15 K (Hartree): -387.146467
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -2053.7729510821
Atomization energy at 298.15 K (kcal/mol): -2067.7356538411
Atomization enthalpy at 298.15 K (kcal/mol): -2079.590553869
Atomization free energy at 298.15 K (kcal/mol): -1910.937469975