Molecule SMILES: CC12CC(O)C(CO1)C2
Rotational constants A, B, C (GHz): 2.7954, 1.51055, 1.34938
Dipole moment mu (Debye): 1.1605
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1059.8022
Zero-point vibrational energy (Hartree): 0.184037
Internal energy at 0 K (Hartree): -424.244174
Internal energy at 298.15 K (Hartree): -424.236053
Enthalpy at 298.15 K (Hartree): -424.235109
Free energy at 298.15 K (Hartree): -424.276293
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1998.1994990241
Atomization energy at 298.15 K (kcal/mol): -2011.7674986221
Atomization enthalpy at 298.15 K (kcal/mol): -2023.6223986501
Atomization free energy at 298.15 K (kcal/mol): -1855.472576974