Molecule SMILES: CC12OC3CCCC1C23
Rotational constants A, B, C (GHz): 2.99296, 1.59929, 1.34567
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1053.3504
Zero-point vibrational energy (Hartree): 0.184793
Internal energy at 0 K (Hartree): -387.076845
Internal energy at 298.15 K (Hartree): -387.069182
Enthalpy at 298.15 K (Hartree): -387.068238
Free energy at 298.15 K (Hartree): -387.108435
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -2029.874898326
Atomization energy at 298.15 K (kcal/mol): -2043.730924555
Atomization enthalpy at 298.15 K (kcal/mol): -2055.585824583
Atomization free energy at 298.15 K (kcal/mol): -1887.072047687