Molecule SMILES: CC12CC3CC(C1)OC23
Rotational constants A, B, C (GHz): 2.78092, 1.84978, 1.59741
Dipole moment mu (Debye): 1.3272
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 956.9813
Zero-point vibrational energy (Hartree): 0.186033
Internal energy at 0 K (Hartree): -387.108401
Internal energy at 298.15 K (Hartree): -387.101449
Enthalpy at 298.15 K (Hartree): -387.100505
Free energy at 298.15 K (Hartree): -387.139161
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -2049.6765723301
Atomization energy at 298.15 K (kcal/mol): -2063.9787574581
Atomization enthalpy at 298.15 K (kcal/mol): -2075.833657486
Atomization free energy at 298.15 K (kcal/mol): -1906.3528892211