Molecule SMILES: COC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.03555, 1.75655, 1.55998
Dipole moment mu (Debye): 1.2076
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 890.9233
Zero-point vibrational energy (Hartree): 0.153612
Internal energy at 0 K (Hartree): -347.709616
Internal energy at 298.15 K (Hartree): -347.702303
Enthalpy at 298.15 K (Hartree): -347.701359
Free energy at 298.15 K (Hartree): -347.741153
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1703.626066627
Atomization energy at 298.15 K (kcal/mol): -1715.035435265
Atomization enthalpy at 298.15 K (kcal/mol): -1725.111974787
Atomization free energy at 298.15 K (kcal/mol): -1583.288038188