Molecule SMILES: OCC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.32442, 1.33127, 1.29213
Dipole moment mu (Debye): 1.25
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1093.021
Zero-point vibrational energy (Hartree): 0.185761
Internal energy at 0 K (Hartree): -387.101595
Internal energy at 298.15 K (Hartree): -387.094001
Enthalpy at 298.15 K (Hartree): -387.093057
Free energy at 298.15 K (Hartree): -387.133573
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -2045.405746076
Atomization energy at 298.15 K (kcal/mol): -2059.3050704261
Atomization enthalpy at 298.15 K (kcal/mol): -2071.159970454
Atomization free energy at 298.15 K (kcal/mol): -1902.846368929