Molecule SMILES: CC1CC23CC(O2)C13C
Rotational constants A, B, C (GHz): 2.46966, 1.75643, 1.46431
Dipole moment mu (Debye): 1.8361
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1030.0733
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -386.968167
Internal energy at 298.15 K (Hartree): -386.95984
Enthalpy at 298.15 K (Hartree): -386.958896
Free energy at 298.15 K (Hartree): -387.000211
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1961.6784752241
Atomization energy at 298.15 K (kcal/mol): -1975.1178354771
Atomization enthalpy at 298.15 K (kcal/mol): -1986.972735505
Atomization free energy at 298.15 K (kcal/mol): -1819.1605136711