Molecule SMILES: CC12OC3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.04641, 2.009, 1.6079
Dipole moment mu (Debye): 1.7176
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 900.5491
Zero-point vibrational energy (Hartree): 0.161286
Internal energy at 0 K (Hartree): -385.858247
Internal energy at 298.15 K (Hartree): -385.85161
Enthalpy at 298.15 K (Hartree): -385.850665
Free energy at 298.15 K (Hartree): -385.888722
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1893.0453058581
Atomization energy at 298.15 K (kcal/mol): -1905.768050833
Atomization enthalpy at 298.15 K (kcal/mol): -1916.436331342
Atomization free energy at 298.15 K (kcal/mol): -1762.913744456