Molecule SMILES: Cc1c2c(n[nH]1)CCN2
Rotational constants A, B, C (GHz): 3.11254, 1.54429, 1.05991
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1124.9248
Zero-point vibrational energy (Hartree): 0.151109
Internal energy at 0 K (Hartree): -398.147479
Internal energy at 298.15 K (Hartree): -398.139473
Enthalpy at 298.15 K (Hartree): -398.138528
Free energy at 298.15 K (Hartree): -398.180147
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1765.061707763
Atomization energy at 298.15 K (kcal/mol): -1776.0355851551
Atomization enthalpy at 298.15 K (kcal/mol): -1786.110869659
Atomization free energy at 298.15 K (kcal/mol): -1642.323457399