Molecule SMILES: OC1(CC1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.10589, 1.41111, 1.26347
Dipole moment mu (Debye): 1.1229
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1069.5259
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -422.93521
Internal energy at 298.15 K (Hartree): -422.926713
Enthalpy at 298.15 K (Hartree): -422.925769
Free energy at 298.15 K (Hartree): -422.96887
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1804.6644282621
Atomization energy at 298.15 K (kcal/mol): -1816.2193789881
Atomization enthalpy at 298.15 K (kcal/mol): -1826.888287006
Atomization free energy at 298.15 K (kcal/mol): -1676.275459353