Molecule SMILES: Cc1cc2n(n1)CCN2
Rotational constants A, B, C (GHz): 4.74249, 1.23888, 1.00624
Dipole moment mu (Debye): 3.2109
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1183.3544
Zero-point vibrational energy (Hartree): 0.151277
Internal energy at 0 K (Hartree): -398.155232
Internal energy at 298.15 K (Hartree): -398.147496
Enthalpy at 298.15 K (Hartree): -398.146552
Free energy at 298.15 K (Hartree): -398.187545
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1769.92678504
Atomization energy at 298.15 K (kcal/mol): -1781.070089862
Atomization enthalpy at 298.15 K (kcal/mol): -1791.146001875
Atomization free energy at 298.15 K (kcal/mol): -1646.965768981