Molecule SMILES: OC1CC23CC4C2C1C34
Rotational constants A, B, C (GHz): 3.97907, 1.52107, 1.3697
Dipole moment mu (Debye): 1.3904
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 980.4308
Zero-point vibrational energy (Hartree): 0.16136
Internal energy at 0 K (Hartree): -385.804496
Internal energy at 298.15 K (Hartree): -385.797755
Enthalpy at 298.15 K (Hartree): -385.796811
Free energy at 298.15 K (Hartree): -385.835296
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1859.316069599
Atomization energy at 298.15 K (kcal/mol): -1871.9735536381
Atomization enthalpy at 298.15 K (kcal/mol): -1882.642461656
Atomization free energy at 298.15 K (kcal/mol): -1729.388448622