Molecule SMILES: COC1C2C3C(C)C2C13
Rotational constants A, B, C (GHz): 5.41883, 0.95592, 0.94172
Dipole moment mu (Debye): 1.0057
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1357.8207
Zero-point vibrational energy (Hartree): 0.181876
Internal energy at 0 K (Hartree): -387.006318
Internal energy at 298.15 K (Hartree): -386.997781
Enthalpy at 298.15 K (Hartree): -386.996837
Free energy at 298.15 K (Hartree): -387.039559
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1985.6185710831
Atomization energy at 298.15 K (kcal/mol): -1998.926154446
Atomization enthalpy at 298.15 K (kcal/mol): -2010.781054474
Atomization free energy at 298.15 K (kcal/mol): -1843.851737803