Molecule SMILES: C12C3C4C1C1C2C3C41
Rotational constants A, B, C (GHz): 3.35378, 3.35354, 3.3535
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 591.7634
Zero-point vibrational energy (Hartree): 0.133414
Internal energy at 0 K (Hartree): -309.348006
Internal energy at 298.15 K (Hartree): -309.343466
Enthalpy at 298.15 K (Hartree): -309.342522
Free energy at 298.15 K (Hartree): -309.376203
Heat capacity at 298.15 K (cal/mol K): 20.899
Atomization energy at 0 K (kcal/mol): -1613.731009814
Atomization energy at 298.15 K (kcal/mol): -1625.10398293
Atomization enthalpy at 298.15 K (kcal/mol): -1633.994530442
Atomization free energy at 298.15 K (kcal/mol): -1504.924086759