Molecule SMILES: CC1OCC11C2CCC12
Rotational constants A, B, C (GHz): 2.87771, 1.4262, 1.16846
Dipole moment mu (Debye): 1.9388
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1138.3445
Zero-point vibrational energy (Hartree): 0.182837
Internal energy at 0 K (Hartree): -387.040331
Internal energy at 298.15 K (Hartree): -387.031962
Enthalpy at 298.15 K (Hartree): -387.031018
Free energy at 298.15 K (Hartree): -387.073329
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -2006.9620347
Atomization energy at 298.15 K (kcal/mol): -2020.375039575
Atomization enthalpy at 298.15 K (kcal/mol): -2032.229939603
Atomization free energy at 298.15 K (kcal/mol): -1865.042716733