Molecule SMILES: C12C3C1C1C2C31
Rotational constants A, B, C (GHz): 6.96309, 5.38545, 5.38524
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 51.49
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 362.9129
Zero-point vibrational energy (Hartree): 0.097379
Internal energy at 0 K (Hartree): -231.975652
Internal energy at 298.15 K (Hartree): -231.971606
Enthalpy at 298.15 K (Hartree): -231.970662
Free energy at 298.15 K (Hartree): -232.002516
Heat capacity at 298.15 K (cal/mol K): 16.7
Atomization energy at 0 K (kcal/mol): -1188.114245438
Atomization energy at 298.15 K (kcal/mol): -1196.241742006
Atomization enthalpy at 298.15 K (kcal/mol): -1202.761560516
Atomization free energy at 298.15 K (kcal/mol): -1110.096051468