Molecule SMILES: CC12CC(CCOC1)O2
Rotational constants A, B, C (GHz): 2.70666, 1.6987, 1.31044
Dipole moment mu (Debye): 0.8422
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1050.7557
Zero-point vibrational energy (Hartree): 0.184168
Internal energy at 0 K (Hartree): -424.224271
Internal energy at 298.15 K (Hartree): -424.216361
Enthalpy at 298.15 K (Hartree): -424.215417
Free energy at 298.15 K (Hartree): -424.256031
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1985.7101873971
Atomization energy at 298.15 K (kcal/mol): -1999.4105913941
Atomization enthalpy at 298.15 K (kcal/mol): -2011.265491422
Atomization free energy at 298.15 K (kcal/mol): -1842.7579896161