Molecule SMILES: COC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.96602, 1.25704, 1.05146
Dipole moment mu (Debye): 0.5347
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1236.586
Zero-point vibrational energy (Hartree): 0.182401
Internal energy at 0 K (Hartree): -424.219503
Internal energy at 298.15 K (Hartree): -424.210637
Enthalpy at 298.15 K (Hartree): -424.209693
Free energy at 298.15 K (Hartree): -424.25352
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1982.718224485
Atomization energy at 298.15 K (kcal/mol): -1995.8187298781
Atomization enthalpy at 298.15 K (kcal/mol): -2007.673629906
Atomization free energy at 298.15 K (kcal/mol): -1841.1823145171