Molecule SMILES: C1C2C1C1C3C4C2C4C13
Rotational constants A, B, C (GHz): 3.14006, 2.07888, 1.67037
Dipole moment mu (Debye): 0.2666
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 869.7938
Zero-point vibrational energy (Hartree): 0.16308
Internal energy at 0 K (Hartree): -348.687161
Internal energy at 298.15 K (Hartree): -348.681163
Enthalpy at 298.15 K (Hartree): -348.680219
Free energy at 298.15 K (Hartree): -348.716989
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1922.363153847
Atomization energy at 298.15 K (kcal/mol): -1935.4875045821
Atomization enthalpy at 298.15 K (kcal/mol): -1946.1564126
Atomization free energy at 298.15 K (kcal/mol): -1792.0816177941