Molecule SMILES: CC1=CC23CC(O2)C3C1
Rotational constants A, B, C (GHz): 4.22266, 1.31219, 1.2011
Dipole moment mu (Debye): 1.8929
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1096.2707
Zero-point vibrational energy (Hartree): 0.159695
Internal energy at 0 K (Hartree): -385.817195
Internal energy at 298.15 K (Hartree): -385.809834
Enthalpy at 298.15 K (Hartree): -385.808889
Free energy at 298.15 K (Hartree): -385.848587
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1867.2848063901
Atomization energy at 298.15 K (kcal/mol): -1879.5532348491
Atomization enthalpy at 298.15 K (kcal/mol): -1890.221515358
Atomization free energy at 298.15 K (kcal/mol): -1737.7286707411