Molecule SMILES: Cc1cc2c([nH]1)CCN2
Rotational constants A, B, C (GHz): 4.59265, 1.17875, 0.95981
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.1593
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1243.2808
Zero-point vibrational energy (Hartree): 0.16243
Internal energy at 0 K (Hartree): -382.103441
Internal energy at 298.15 K (Hartree): -382.095257
Enthalpy at 298.15 K (Hartree): -382.094313
Free energy at 298.15 K (Hartree): -382.136136
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1886.031637765
Atomization energy at 298.15 K (kcal/mol): -1897.7829988081
Atomization enthalpy at 298.15 K (kcal/mol): -1908.451906826
Atomization free energy at 298.15 K (kcal/mol): -1756.9329561771