Molecule SMILES: OC12CC1CC1COC21
Rotational constants A, B, C (GHz): 2.73365, 1.6731, 1.36384
Dipole moment mu (Debye): 0.9582
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1001.762
Zero-point vibrational energy (Hartree): 0.160767
Internal energy at 0 K (Hartree): -422.998024
Internal energy at 298.15 K (Hartree): -422.990527
Enthalpy at 298.15 K (Hartree): -422.989583
Free energy at 298.15 K (Hartree): -423.029764
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1844.0807785881
Atomization energy at 298.15 K (kcal/mol): -1856.2632383141
Atomization enthalpy at 298.15 K (kcal/mol): -1866.932146332
Atomization free energy at 298.15 K (kcal/mol): -1714.4869923991