Molecule SMILES: OC1CC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.23887, 1.77358, 1.5543
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 916.8002
Zero-point vibrational energy (Hartree): 0.162186
Internal energy at 0 K (Hartree): -385.844803
Internal energy at 298.15 K (Hartree): -385.838124
Enthalpy at 298.15 K (Hartree): -385.83718
Free energy at 298.15 K (Hartree): -385.875703
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1884.6090748621
Atomization energy at 298.15 K (kcal/mol): -1897.305464459
Atomization enthalpy at 298.15 K (kcal/mol): -1907.974372477
Atomization free energy at 298.15 K (kcal/mol): -1754.744204785