Molecule SMILES: CC12CC1C1(CCC1)O2
Rotational constants A, B, C (GHz): 3.76724, 1.22044, 1.11314
Dipole moment mu (Debye): 1.4384
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1196.8724
Zero-point vibrational energy (Hartree): 0.181895
Internal energy at 0 K (Hartree): -387.051239
Internal energy at 298.15 K (Hartree): -387.042837
Enthalpy at 298.15 K (Hartree): -387.041893
Free energy at 298.15 K (Hartree): -387.083919
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -2013.8069028721
Atomization energy at 298.15 K (kcal/mol): -2027.1991999501
Atomization enthalpy at 298.15 K (kcal/mol): -2039.054099978
Atomization free energy at 298.15 K (kcal/mol): -1871.6880370431