Molecule SMILES: CC12OC3C4CC3C1C24
Rotational constants A, B, C (GHz): 3.81827, 1.69552, 1.56766
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 924.0169
Zero-point vibrational energy (Hartree): 0.162191
Internal energy at 0 K (Hartree): -385.878539
Internal energy at 298.15 K (Hartree): -385.87209
Enthalpy at 298.15 K (Hartree): -385.871146
Free energy at 298.15 K (Hartree): -385.908911
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1905.778718486
Atomization energy at 298.15 K (kcal/mol): -1918.619435153
Atomization enthalpy at 298.15 K (kcal/mol): -1929.288343171
Atomization free energy at 298.15 K (kcal/mol): -1775.582523657