Molecule SMILES: C1C2CC3CC(CC12)O3
Rotational constants A, B, C (GHz): 2.56571, 1.83097, 1.42392
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1003.9497
Zero-point vibrational energy (Hartree): 0.186423
Internal energy at 0 K (Hartree): -387.070106
Internal energy at 298.15 K (Hartree): -387.062959
Enthalpy at 298.15 K (Hartree): -387.062015
Free energy at 298.15 K (Hartree): -387.10123
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -2025.6461151751
Atomization energy at 298.15 K (kcal/mol): -2039.8259360481
Atomization enthalpy at 298.15 K (kcal/mol): -2051.680836076
Atomization free energy at 298.15 K (kcal/mol): -1882.5508453421