Molecule SMILES: OC12CC1C1CCC21
Rotational constants A, B, C (GHz): 4.03055, 1.88772, 1.6845
Dipole moment mu (Debye): 1.1512
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 837.3803
Zero-point vibrational energy (Hartree): 0.154528
Internal energy at 0 K (Hartree): -347.744784
Internal energy at 298.15 K (Hartree): -347.737915
Enthalpy at 298.15 K (Hartree): -347.736971
Free energy at 298.15 K (Hartree): -347.775297
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1725.694303139
Atomization energy at 298.15 K (kcal/mol): -1737.3822857731
Atomization enthalpy at 298.15 K (kcal/mol): -1747.458825295
Atomization free energy at 298.15 K (kcal/mol): -1604.7137054841