Molecule SMILES: OC12C3CC4CC1C4C23
Rotational constants A, B, C (GHz): 2.9304, 1.85675, 1.60982
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 912.5324
Zero-point vibrational energy (Hartree): 0.161808
Internal energy at 0 K (Hartree): -385.851119
Internal energy at 298.15 K (Hartree): -385.844478
Enthalpy at 298.15 K (Hartree): -385.843534
Free energy at 298.15 K (Hartree): -385.881582
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1888.572421706
Atomization energy at 298.15 K (kcal/mol): -1901.292656645
Atomization enthalpy at 298.15 K (kcal/mol): -1911.961564663
Atomization free energy at 298.15 K (kcal/mol): -1758.4333301961