Molecule SMILES: CC12C3CC4OC(C13)C24
Rotational constants A, B, C (GHz): 3.25009, 1.75214, 1.57175
Dipole moment mu (Debye): 2.0464
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 930.9416
Zero-point vibrational energy (Hartree): 0.161574
Internal energy at 0 K (Hartree): -385.853539
Internal energy at 298.15 K (Hartree): -385.846853
Enthalpy at 298.15 K (Hartree): -385.845908
Free energy at 298.15 K (Hartree): -385.884163
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1890.0909934861
Atomization energy at 298.15 K (kcal/mol): -1902.7829905201
Atomization enthalpy at 298.15 K (kcal/mol): -1913.451271029
Atomization free energy at 298.15 K (kcal/mol): -1760.0529309251