Molecule SMILES: Cc1c2c(on1)CCN2
Rotational constants A, B, C (GHz): 3.17016, 1.53832, 1.06105
Dipole moment mu (Debye): 3.7202
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1109.9662
Zero-point vibrational energy (Hartree): 0.138341
Internal energy at 0 K (Hartree): -417.995805
Internal energy at 298.15 K (Hartree): -417.988165
Enthalpy at 298.15 K (Hartree): -417.987221
Free energy at 298.15 K (Hartree): -418.028015
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1682.1558461921
Atomization energy at 298.15 K (kcal/mol): -1692.470839134
Atomization enthalpy at 298.15 K (kcal/mol): -1701.953755142
Atomization free energy at 298.15 K (kcal/mol): -1565.867760839