Molecule SMILES: OC12CC(C1)C1(CO1)C2
Rotational constants A, B, C (GHz): 3.58072, 1.31824, 1.23337
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1069.4295
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -422.995062
Internal energy at 298.15 K (Hartree): -422.987589
Enthalpy at 298.15 K (Hartree): -422.986645
Free energy at 298.15 K (Hartree): -423.026542
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1842.2220969301
Atomization energy at 298.15 K (kcal/mol): -1854.4196168721
Atomization enthalpy at 298.15 K (kcal/mol): -1865.08852489
Atomization free energy at 298.15 K (kcal/mol): -1712.465158401