Molecule SMILES: CC12CC3C(CC1)OC23
Rotational constants A, B, C (GHz): 2.68838, 1.78026, 1.62947
Dipole moment mu (Debye): 1.5657
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 966.589
Zero-point vibrational energy (Hartree): 0.185081
Internal energy at 0 K (Hartree): -387.074515
Internal energy at 298.15 K (Hartree): -387.067319
Enthalpy at 298.15 K (Hartree): -387.066375
Free energy at 298.15 K (Hartree): -387.105449
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -2028.4128023561
Atomization energy at 298.15 K (kcal/mol): -2042.5618752881
Atomization enthalpy at 298.15 K (kcal/mol): -2054.416775316
Atomization free energy at 298.15 K (kcal/mol): -1885.1983058131