Molecule SMILES: C1C2C3CC4OC3C2C14
Rotational constants A, B, C (GHz): 2.92082, 2.13069, 2.10192
Dipole moment mu (Debye): 1.4149
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 809.4815
Zero-point vibrational energy (Hartree): 0.164768
Internal energy at 0 K (Hartree): -385.873709
Internal energy at 298.15 K (Hartree): -385.868318
Enthalpy at 298.15 K (Hartree): -385.867374
Free energy at 298.15 K (Hartree): -385.903038
Heat capacity at 298.15 K (cal/mol K): 25.013
Atomization energy at 0 K (kcal/mol): -1902.7478500161
Atomization energy at 298.15 K (kcal/mol): -1916.2524712051
Atomization enthalpy at 298.15 K (kcal/mol): -1926.921379223
Atomization free energy at 298.15 K (kcal/mol): -1771.8971633