Molecule SMILES: C1OC1C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.69474, 1.27735, 1.23539
Dipole moment mu (Debye): 1.6985
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1038.8024
Zero-point vibrational energy (Hartree): 0.135651
Internal energy at 0 K (Hartree): -384.546887
Internal energy at 298.15 K (Hartree): -384.539933
Enthalpy at 298.15 K (Hartree): -384.538989
Free energy at 298.15 K (Hartree): -384.578667
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1698.0067235321
Atomization energy at 298.15 K (kcal/mol): -1708.7534426661
Atomization enthalpy at 298.15 K (kcal/mol): -1718.236358674
Atomization free energy at 298.15 K (kcal/mol): -1582.0650231471