Molecule SMILES: C1CC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.84527, 2.15511, 2.07365
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 759.4694
Zero-point vibrational energy (Hartree): 0.156467
Internal energy at 0 K (Hartree): -347.705465
Internal energy at 298.15 K (Hartree): -347.699576
Enthalpy at 298.15 K (Hartree): -347.698631
Free energy at 298.15 K (Hartree): -347.734974
Heat capacity at 298.15 K (cal/mol K): 25.406
Atomization energy at 0 K (kcal/mol): -1701.0212767681
Atomization energy at 298.15 K (kcal/mol): -1713.324218222
Atomization enthalpy at 298.15 K (kcal/mol): -1723.400130235
Atomization free energy at 298.15 K (kcal/mol): -1579.4106600771