Molecule SMILES: OC12C3CCC1CCC23
Rotational constants A, B, C (GHz): 2.10691, 1.91478, 1.64735
Dipole moment mu (Debye): 1.2913
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 986.2934
Zero-point vibrational energy (Hartree): 0.185892
Internal energy at 0 K (Hartree): -387.10126
Internal energy at 298.15 K (Hartree): -387.09381
Enthalpy at 298.15 K (Hartree): -387.092865
Free energy at 298.15 K (Hartree): -387.132697
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -2045.1955305611
Atomization energy at 298.15 K (kcal/mol): -2059.1852162071
Atomization enthalpy at 298.15 K (kcal/mol): -2071.039488726
Atomization free energy at 298.15 K (kcal/mol): -1902.2966710451