Molecule SMILES: C1C2C3C4C5C2C5C1C34
Rotational constants A, B, C (GHz): 2.73417, 2.57314, 2.19309
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 777.016
Zero-point vibrational energy (Hartree): 0.165118
Internal energy at 0 K (Hartree): -348.754576
Internal energy at 298.15 K (Hartree): -348.749459
Enthalpy at 298.15 K (Hartree): -348.748514
Free energy at 298.15 K (Hartree): -348.783594
Heat capacity at 298.15 K (cal/mol K): 24.496
Atomization energy at 0 K (kcal/mol): -1964.666673082
Atomization energy at 298.15 K (kcal/mol): -1978.3438592461
Atomization enthalpy at 298.15 K (kcal/mol): -1989.012139755
Atomization free energy at 298.15 K (kcal/mol): -1833.8768547391