Molecule SMILES: OCCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.28262, 0.91359, 0.89341
Dipole moment mu (Debye): 1.0982
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1390.1563
Zero-point vibrational energy (Hartree): 0.183182
Internal energy at 0 K (Hartree): -387.034565
Internal energy at 298.15 K (Hartree): -387.026093
Enthalpy at 298.15 K (Hartree): -387.025149
Free energy at 298.15 K (Hartree): -387.068095
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -2003.343817806
Atomization energy at 298.15 K (kcal/mol): -2016.6921892541
Atomization enthalpy at 298.15 K (kcal/mol): -2028.547089282
Atomization free energy at 298.15 K (kcal/mol): -1861.758334627