Molecule SMILES: c1cnn2c1C=CC2
Rotational constants A, B, C (GHz): 5.19707, 2.24055, 1.5811
Dipole moment mu (Debye): 2.6004
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 757.1159
Zero-point vibrational energy (Hartree): 0.111329
Internal energy at 0 K (Hartree): -341.613845
Internal energy at 298.15 K (Hartree): -341.608277
Enthalpy at 298.15 K (Hartree): -341.607332
Free energy at 298.15 K (Hartree): -341.643352
Heat capacity at 298.15 K (cal/mol K): 22.115
Atomization energy at 0 K (kcal/mol): -1483.3390321771
Atomization energy at 298.15 K (kcal/mol): -1492.2885655351
Atomization enthalpy at 298.15 K (kcal/mol): -1499.992493528
Atomization free energy at 298.15 K (kcal/mol): -1388.108893846