Molecule SMILES: C1C2CC3C4OC3C4C12
Rotational constants A, B, C (GHz): 3.5168, 1.65728, 1.40657
Dipole moment mu (Debye): 2.2154
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 958.0689
Zero-point vibrational energy (Hartree): 0.162476
Internal energy at 0 K (Hartree): -385.820496
Internal energy at 298.15 K (Hartree): -385.814142
Enthalpy at 298.15 K (Hartree): -385.813198
Free energy at 298.15 K (Hartree): -385.850879
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1869.356213599
Atomization energy at 298.15 K (kcal/mol): -1882.2565436211
Atomization enthalpy at 298.15 K (kcal/mol): -1892.925451639
Atomization free energy at 298.15 K (kcal/mol): -1739.1669213691