Molecule SMILES: OC1CC23CC12CCO3
Rotational constants A, B, C (GHz): 3.36188, 1.4461, 1.30176
Dipole moment mu (Debye): 1.2647
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1032.3593
Zero-point vibrational energy (Hartree): 0.160386
Internal energy at 0 K (Hartree): -422.978448
Internal energy at 298.15 K (Hartree): -422.970806
Enthalpy at 298.15 K (Hartree): -422.969862
Free energy at 298.15 K (Hartree): -423.010182
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1831.7966624041
Atomization energy at 298.15 K (kcal/mol): -1843.8881333251
Atomization enthalpy at 298.15 K (kcal/mol): -1854.557041343
Atomization free energy at 298.15 K (kcal/mol): -1702.1991111611