Molecule SMILES: c1[nH]c2c(n1)CC=CC2
Rotational constants A, B, C (GHz): 3.53326, 1.60225, 1.11731
Dipole moment mu (Debye): 3.3553
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1044.9118
Zero-point vibrational energy (Hartree): 0.140382
Internal energy at 0 K (Hartree): -380.932175
Internal energy at 298.15 K (Hartree): -380.925344
Enthalpy at 298.15 K (Hartree): -380.9244
Free energy at 298.15 K (Hartree): -380.963345
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1778.903301285
Atomization energy at 298.15 K (kcal/mol): -1789.7265765171
Atomization enthalpy at 298.15 K (kcal/mol): -1799.209492525
Atomization free energy at 298.15 K (kcal/mol): -1662.2186302441