Molecule SMILES: CC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.39563, 2.14622, 2.08403
Dipole moment mu (Debye): 0.0289
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 753.0305
Zero-point vibrational energy (Hartree): 0.155566
Internal energy at 0 K (Hartree): -310.597323
Internal energy at 298.15 K (Hartree): -310.591243
Enthalpy at 298.15 K (Hartree): -310.590299
Free energy at 298.15 K (Hartree): -310.627082
Heat capacity at 298.15 K (cal/mol K): 25.601
Atomization energy at 0 K (kcal/mol): -1769.837051253
Atomization energy at 298.15 K (kcal/mol): -1782.0207659971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.097305519
Atomization free energy at 298.15 K (kcal/mol): -1648.639335484