Molecule SMILES: COC1(C)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.42642, 1.37308, 1.17405
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1136.3893
Zero-point vibrational energy (Hartree): 0.181617
Internal energy at 0 K (Hartree): -387.00648
Internal energy at 298.15 K (Hartree): -386.998031
Enthalpy at 298.15 K (Hartree): -386.997087
Free energy at 298.15 K (Hartree): -387.03928
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1985.7202275411
Atomization energy at 298.15 K (kcal/mol): -1999.0830316961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.937931724
Atomization free energy at 298.15 K (kcal/mol): -1843.676662792