Molecule SMILES: CC12CC(C1)CCOC2
Rotational constants A, B, C (GHz): 2.58933, 1.63983, 1.25602
Dipole moment mu (Debye): 1.1637
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1109.4501
Zero-point vibrational energy (Hartree): 0.208305
Internal energy at 0 K (Hartree): -388.291189
Internal energy at 298.15 K (Hartree): -388.283122
Enthalpy at 298.15 K (Hartree): -388.282178
Free energy at 298.15 K (Hartree): -388.322978
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -2164.035067508
Atomization energy at 298.15 K (kcal/mol): -2179.4146855891
Atomization enthalpy at 298.15 K (kcal/mol): -2192.455577627
Atomization free energy at 298.15 K (kcal/mol): -2007.9861293881