Molecule SMILES: c1c(n[nH]n1)C2CC2
Rotational constants A, B, C (GHz): 6.17701, 1.40382, 1.2577
Dipole moment mu (Debye): 0.6871
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 952.8615
Zero-point vibrational energy (Hartree): 0.122036
Internal energy at 0 K (Hartree): -358.836233
Internal energy at 298.15 K (Hartree): -358.829616
Enthalpy at 298.15 K (Hartree): -358.828672
Free energy at 298.15 K (Hartree): -358.867637
Heat capacity at 298.15 K (cal/mol K): 24.633
Atomization energy at 0 K (kcal/mol): -1473.942712411
Atomization energy at 298.15 K (kcal/mol): -1483.121914063
Atomization enthalpy at 298.15 K (kcal/mol): -1491.41946557
Atomization free energy at 298.15 K (kcal/mol): -1372.9093708481