Molecule SMILES: CCC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.50091, 1.35578, 1.31834
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1091.6578
Zero-point vibrational energy (Hartree): 0.184165
Internal energy at 0 K (Hartree): -387.060388
Internal energy at 298.15 K (Hartree): -387.05277
Enthalpy at 298.15 K (Hartree): -387.051826
Free energy at 298.15 K (Hartree): -387.092379
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -2019.5479827131
Atomization energy at 298.15 K (kcal/mol): -2033.4322468471
Atomization enthalpy at 298.15 K (kcal/mol): -2045.287146875
Atomization free energy at 298.15 K (kcal/mol): -1876.9967631831