Molecule SMILES: C1Cc2c(n[nH]n2)C1
Rotational constants A, B, C (GHz): 4.71946, 2.07005, 1.48783
Dipole moment mu (Debye): 0.9436
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 810.6157
Zero-point vibrational energy (Hartree): 0.123592
Internal energy at 0 K (Hartree): -358.858131
Internal energy at 298.15 K (Hartree): -358.852109
Enthalpy at 298.15 K (Hartree): -358.851165
Free energy at 298.15 K (Hartree): -358.888236
Heat capacity at 298.15 K (cal/mol K): 23.323
Atomization energy at 0 K (kcal/mol): -1487.683904493
Atomization energy at 298.15 K (kcal/mol): -1497.236474
Atomization enthalpy at 298.15 K (kcal/mol): -1505.534025507
Atomization free energy at 298.15 K (kcal/mol): -1385.8354287391