Molecule SMILES: CC12CCC1(C)COC2
Rotational constants A, B, C (GHz): 1.9311, 1.81911, 1.53615
Dipole moment mu (Debye): 1.5109
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1073.1633
Zero-point vibrational energy (Hartree): 0.206296
Internal energy at 0 K (Hartree): -388.298451
Internal energy at 298.15 K (Hartree): -388.289547
Enthalpy at 298.15 K (Hartree): -388.288603
Free energy at 298.15 K (Hartree): -388.331679
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2168.5920378661
Atomization energy at 298.15 K (kcal/mol): -2183.4464309141
Atomization enthalpy at 298.15 K (kcal/mol): -2196.487322952
Atomization free energy at 298.15 K (kcal/mol): -2013.4460851971