Molecule SMILES: CC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 3.37564, 2.17061, 1.7249
Dipole moment mu (Debye): 1.2498
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 853.234
Zero-point vibrational energy (Hartree): 0.179007
Internal energy at 0 K (Hartree): -349.002302
Internal energy at 298.15 K (Hartree): -348.995205
Enthalpy at 298.15 K (Hartree): -348.994261
Free energy at 298.15 K (Hartree): -349.032932
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1886.946545887
Atomization energy at 298.15 K (kcal/mol): -1900.2685619571
Atomization enthalpy at 298.15 K (kcal/mol): -1911.531093489
Atomization free energy at 298.15 K (kcal/mol): -1752.6684050131