Molecule SMILES: CC12CC(C1)OCCC2
Rotational constants A, B, C (GHz): 2.63347, 1.59802, 1.23781
Dipole moment mu (Debye): 1.3307
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1117.801
Zero-point vibrational energy (Hartree): 0.20809
Internal energy at 0 K (Hartree): -388.290105
Internal energy at 298.15 K (Hartree): -388.282042
Enthalpy at 298.15 K (Hartree): -388.281097
Free energy at 298.15 K (Hartree): -388.321848
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -2163.354847752
Atomization energy at 298.15 K (kcal/mol): -2178.7369758691
Atomization enthalpy at 298.15 K (kcal/mol): -2191.777240398
Atomization free energy at 298.15 K (kcal/mol): -2007.277044218