Molecule SMILES: COC1C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.93966, 1.35793, 1.18953
Dipole moment mu (Debye): 0.9074
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1158.7022
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -387.036352
Internal energy at 298.15 K (Hartree): -387.027587
Enthalpy at 298.15 K (Hartree): -387.026642
Free energy at 298.15 K (Hartree): -387.069595
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -2004.4651763891
Atomization energy at 298.15 K (kcal/mol): -2017.6296877
Atomization enthalpy at 298.15 K (kcal/mol): -2029.483960219
Atomization free energy at 298.15 K (kcal/mol): -1862.699598127