Molecule SMILES: C12C3C4C3C3C1C2C43
Rotational constants A, B, C (GHz): 4.07875, 3.01573, 2.78113
Dipole moment mu (Debye): 0.0193
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 610.9598
Zero-point vibrational energy (Hartree): 0.134143
Internal energy at 0 K (Hartree): -309.406376
Internal energy at 298.15 K (Hartree): -309.401725
Enthalpy at 298.15 K (Hartree): -309.400781
Free energy at 298.15 K (Hartree): -309.434667
Heat capacity at 298.15 K (cal/mol K): 21.402
Atomization energy at 0 K (kcal/mol): -1650.3587101441
Atomization energy at 298.15 K (kcal/mol): -1661.6620297611
Atomization enthalpy at 298.15 K (kcal/mol): -1670.552577273
Atomization free energy at 298.15 K (kcal/mol): -1541.610772935