Molecule SMILES: C1Cc2c(n[nH]n2)C=C1
Rotational constants A, B, C (GHz): 3.62629, 1.60895, 1.14521
Dipole moment mu (Debye): 0.949
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1015.221
Zero-point vibrational energy (Hartree): 0.129121
Internal energy at 0 K (Hartree): -396.958684
Internal energy at 298.15 K (Hartree): -396.952072
Enthalpy at 298.15 K (Hartree): -396.951128
Free energy at 298.15 K (Hartree): -396.989593
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1646.933766022
Atomization energy at 298.15 K (kcal/mol): -1657.005285472
Atomization enthalpy at 298.15 K (kcal/mol): -1665.895205475
Atomization free energy at 298.15 K (kcal/mol): -1536.4626890991