Molecule SMILES: CC12CC(C)(C1)OCC2
Rotational constants A, B, C (GHz): 2.54541, 1.62692, 1.21398
Dipole moment mu (Debye): 1.2737
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1138.5898
Zero-point vibrational energy (Hartree): 0.206235
Internal energy at 0 K (Hartree): -388.296828
Internal energy at 298.15 K (Hartree): -388.288188
Enthalpy at 298.15 K (Hartree): -388.287244
Free energy at 298.15 K (Hartree): -388.329088
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2167.5735907591
Atomization energy at 298.15 K (kcal/mol): -2182.5936461831
Atomization enthalpy at 298.15 K (kcal/mol): -2195.634538221
Atomization free energy at 298.15 K (kcal/mol): -2011.8202093781