Molecule SMILES: C1C2CC3CC=CC12O3
Rotational constants A, B, C (GHz): 2.75233, 2.0799, 1.56408
Dipole moment mu (Debye): 1.4928
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 912.7278
Zero-point vibrational energy (Hartree): 0.162084
Internal energy at 0 K (Hartree): -385.87179
Internal energy at 298.15 K (Hartree): -385.865143
Enthalpy at 298.15 K (Hartree): -385.864199
Free energy at 298.15 K (Hartree): -385.90233
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1901.543660245
Atomization energy at 298.15 K (kcal/mol): -1914.2601301301
Atomization enthalpy at 298.15 K (kcal/mol): -1924.929038148
Atomization free energy at 298.15 K (kcal/mol): -1771.4528869281