Molecule SMILES: c1c2c([nH]n1)CC=CC2
Rotational constants A, B, C (GHz): 3.57493, 1.55887, 1.10003
Dipole moment mu (Debye): 2.4299
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1055.695
Zero-point vibrational energy (Hartree): 0.14061
Internal energy at 0 K (Hartree): -380.913552
Internal energy at 298.15 K (Hartree): -380.906714
Enthalpy at 298.15 K (Hartree): -380.90577
Free energy at 298.15 K (Hartree): -380.944812
Heat capacity at 298.15 K (cal/mol K): 27.242
Atomization energy at 0 K (kcal/mol): -1767.217201178
Atomization energy at 298.15 K (kcal/mol): -1778.0360838471
Atomization enthalpy at 298.15 K (kcal/mol): -1787.518999855
Atomization free energy at 298.15 K (kcal/mol): -1650.5890059471