Molecule SMILES: Cc1c2c([nH]n1)CCN2
Rotational constants A, B, C (GHz): 3.12472, 1.53436, 1.05589
Dipole moment mu (Debye): 2.8651
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1127.5879
Zero-point vibrational energy (Hartree): 0.15127
Internal energy at 0 K (Hartree): -398.144416
Internal energy at 298.15 K (Hartree): -398.136477
Enthalpy at 298.15 K (Hartree): -398.135533
Free energy at 298.15 K (Hartree): -398.176954
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1763.139647696
Atomization energy at 298.15 K (kcal/mol): -1774.155568191
Atomization enthalpy at 298.15 K (kcal/mol): -1784.231480204
Atomization free energy at 298.15 K (kcal/mol): -1640.319821162