Molecule SMILES: C1=C2C3C4C1C1C4C3C21
Rotational constants A, B, C (GHz): 2.98857, 2.66321, 2.42126
Dipole moment mu (Debye): 1.8759
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.115
Electronic spatial extent r2 (Bohr^2): 712.5044
Zero-point vibrational energy (Hartree): 0.137517
Internal energy at 0 K (Hartree): -347.369088
Internal energy at 298.15 K (Hartree): -347.36365
Enthalpy at 298.15 K (Hartree): -347.362706
Free energy at 298.15 K (Hartree): -347.398368
Heat capacity at 298.15 K (cal/mol K): 24.578
Atomization energy at 0 K (kcal/mol): -1723.112103604
Atomization energy at 298.15 K (kcal/mol): -1734.8107538911
Atomization enthalpy at 298.15 K (kcal/mol): -1744.293669899
Atomization free energy at 298.15 K (kcal/mol): -1605.8576543911