Molecule SMILES: OC12CC3C4CC(C14)C23
Rotational constants A, B, C (GHz): 3.3005, 1.85835, 1.55382
Dipole moment mu (Debye): 1.3106
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 905.9393
Zero-point vibrational energy (Hartree): 0.161876
Internal energy at 0 K (Hartree): -385.842253
Internal energy at 298.15 K (Hartree): -385.835774
Enthalpy at 298.15 K (Hartree): -385.83483
Free energy at 298.15 K (Hartree): -385.872558
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1883.0089269121
Atomization energy at 298.15 K (kcal/mol): -1895.830818309
Atomization enthalpy at 298.15 K (kcal/mol): -1906.499726327
Atomization free energy at 298.15 K (kcal/mol): -1752.7706889801