Molecule SMILES: OC1C2C3CC4C3C1C24
Rotational constants A, B, C (GHz): 3.65795, 1.66796, 1.53612
Dipole moment mu (Debye): 1.6023
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 920.291
Zero-point vibrational energy (Hartree): 0.162724
Internal energy at 0 K (Hartree): -385.841411
Internal energy at 298.15 K (Hartree): -385.835102
Enthalpy at 298.15 K (Hartree): -385.834158
Free energy at 298.15 K (Hartree): -385.871705
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1882.480564334
Atomization energy at 298.15 K (kcal/mol): -1895.409132261
Atomization enthalpy at 298.15 K (kcal/mol): -1906.078040279
Atomization free energy at 298.15 K (kcal/mol): -1752.2354238031