Molecule SMILES: Cc1c2n(nn1)CCC2
Rotational constants A, B, C (GHz): 3.22056, 1.53588, 1.07299
Dipole moment mu (Debye): 5.1246
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1118.9222
Zero-point vibrational energy (Hartree): 0.150772
Internal energy at 0 K (Hartree): -398.151902
Internal energy at 298.15 K (Hartree): -398.144108
Enthalpy at 298.15 K (Hartree): -398.143164
Free energy at 298.15 K (Hartree): -398.184806
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1767.8371800701
Atomization energy at 298.15 K (kcal/mol): -1778.9440893701
Atomization enthalpy at 298.15 K (kcal/mol): -1789.020001383
Atomization free energy at 298.15 K (kcal/mol): -1645.2470218301