Molecule SMILES: CC1=CCC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.09003, 1.63339, 1.29838
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1033.0013
Zero-point vibrational energy (Hartree): 0.159679
Internal energy at 0 K (Hartree): -385.818005
Internal energy at 298.15 K (Hartree): -385.810669
Enthalpy at 298.15 K (Hartree): -385.809725
Free energy at 298.15 K (Hartree): -385.849339
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1867.7930886801
Atomization energy at 298.15 K (kcal/mol): -1880.0772048641
Atomization enthalpy at 298.15 K (kcal/mol): -1890.746112882
Atomization free energy at 298.15 K (kcal/mol): -1738.2005575091