Molecule SMILES: CC12CC34COC(C13)C24
Rotational constants A, B, C (GHz): 3.87042, 1.602, 1.34439
Dipole moment mu (Debye): 1.799
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 988.2777
Zero-point vibrational energy (Hartree): 0.160554
Internal energy at 0 K (Hartree): -385.801731
Internal energy at 298.15 K (Hartree): -385.794821
Enthalpy at 298.15 K (Hartree): -385.793877
Free energy at 298.15 K (Hartree): -385.832518
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1857.5810072141
Atomization energy at 298.15 K (kcal/mol): -1870.1324422321
Atomization enthalpy at 298.15 K (kcal/mol): -1880.80135025
Atomization free energy at 298.15 K (kcal/mol): -1727.6452286201