Molecule SMILES: OC1C2C3C4CC4C2C13
Rotational constants A, B, C (GHz): 4.64318, 1.31643, 1.25783
Dipole moment mu (Debye): 1.6742
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1038.7658
Zero-point vibrational energy (Hartree): 0.161753
Internal energy at 0 K (Hartree): -385.823394
Internal energy at 298.15 K (Hartree): -385.816677
Enthalpy at 298.15 K (Hartree): -385.815733
Free energy at 298.15 K (Hartree): -385.854048
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1871.1747346811
Atomization energy at 298.15 K (kcal/mol): -1883.8472789361
Atomization enthalpy at 298.15 K (kcal/mol): -1894.516186954
Atomization free energy at 298.15 K (kcal/mol): -1741.15549739