Molecule SMILES: OC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.47393, 2.19981, 2.13645
Dipole moment mu (Debye): 1.6766
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 702.534
Zero-point vibrational energy (Hartree): 0.132528
Internal energy at 0 K (Hartree): -346.524532
Internal energy at 298.15 K (Hartree): -346.518852
Enthalpy at 298.15 K (Hartree): -346.517908
Free energy at 298.15 K (Hartree): -346.553932
Heat capacity at 298.15 K (cal/mol K): 24.116
Atomization energy at 0 K (kcal/mol): -1587.8268107851
Atomization energy at 298.15 K (kcal/mol): -1598.483796132
Atomization enthalpy at 298.15 K (kcal/mol): -1607.374343644
Atomization free energy at 298.15 K (kcal/mol): -1479.518757385