Molecule SMILES: COC1CCC2C(C)C12
Rotational constants A, B, C (GHz): 2.516, 1.32672, 1.13139
Dipole moment mu (Debye): 1.0402
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1235.2706
Zero-point vibrational energy (Hartree): 0.206519
Internal energy at 0 K (Hartree): -388.281919
Internal energy at 298.15 K (Hartree): -388.272537
Enthalpy at 298.15 K (Hartree): -388.271593
Free energy at 298.15 K (Hartree): -388.316219
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -2158.2180590781
Atomization energy at 298.15 K (kcal/mol): -2172.772502824
Atomization enthalpy at 298.15 K (kcal/mol): -2185.813394862
Atomization free energy at 298.15 K (kcal/mol): -2003.744796057