Molecule SMILES: COC1(C)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.69459, 1.60117, 1.23434
Dipole moment mu (Debye): 1.2108
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1100.0359
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -387.001677
Internal energy at 298.15 K (Hartree): -386.992835
Enthalpy at 298.15 K (Hartree): -386.99189
Free energy at 298.15 K (Hartree): -387.034856
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1982.706301814
Atomization energy at 298.15 K (kcal/mol): -1995.8224949321
Atomization enthalpy at 298.15 K (kcal/mol): -2007.676767451
Atomization free energy at 298.15 K (kcal/mol): -1840.9005629761