Molecule SMILES: CC12CC3C1CC3(C)O2
Rotational constants A, B, C (GHz): 2.92673, 1.55998, 1.53919
Dipole moment mu (Debye): 1.2396
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1023.4904
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -387.070125
Internal energy at 298.15 K (Hartree): -387.062201
Enthalpy at 298.15 K (Hartree): -387.061257
Free energy at 298.15 K (Hartree): -387.101775
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -2025.6580378461
Atomization energy at 298.15 K (kcal/mol): -2039.3502842261
Atomization enthalpy at 298.15 K (kcal/mol): -2051.205184254
Atomization free energy at 298.15 K (kcal/mol): -1882.892837747