Molecule SMILES: CC12CC(O)C3C1CC23
Rotational constants A, B, C (GHz): 2.86843, 1.59876, 1.25487
Dipole moment mu (Debye): 1.4081
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1072.9943
Zero-point vibrational energy (Hartree): 0.183909
Internal energy at 0 K (Hartree): -387.057605
Internal energy at 298.15 K (Hartree): -387.049749
Enthalpy at 298.15 K (Hartree): -387.048805
Free energy at 298.15 K (Hartree): -387.089464
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -2017.8016251661
Atomization energy at 298.15 K (kcal/mol): -2031.5365421581
Atomization enthalpy at 298.15 K (kcal/mol): -2043.391442186
Atomization free energy at 298.15 K (kcal/mol): -1875.1675744481