Molecule SMILES: CC12CC(O)(C1)C1CC21
Rotational constants A, B, C (GHz): 2.52426, 1.74987, 1.30993
Dipole moment mu (Debye): 1.3689
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1052.4492
Zero-point vibrational energy (Hartree): 0.183334
Internal energy at 0 K (Hartree): -387.057987
Internal energy at 298.15 K (Hartree): -387.050106
Enthalpy at 298.15 K (Hartree): -387.049161
Free energy at 298.15 K (Hartree): -387.089472
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -2018.0413336041
Atomization energy at 298.15 K (kcal/mol): -2031.7605628711
Atomization enthalpy at 298.15 K (kcal/mol): -2043.61483539
Atomization free energy at 298.15 K (kcal/mol): -1875.17259452