Molecule SMILES: C1CC12CC3(C2)CCO3
Rotational constants A, B, C (GHz): 4.51224, 1.01942, 0.98347
Dipole moment mu (Debye): 1.5346
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1297.4424
Zero-point vibrational energy (Hartree): 0.182485
Internal energy at 0 K (Hartree): -387.049306
Internal energy at 298.15 K (Hartree): -387.040944
Enthalpy at 298.15 K (Hartree): -387.04
Free energy at 298.15 K (Hartree): -387.082802
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -2012.5939279751
Atomization energy at 298.15 K (kcal/mol): -2026.0113254131
Atomization enthalpy at 298.15 K (kcal/mol): -2037.866225441
Atomization free energy at 298.15 K (kcal/mol): -1870.9871094901