Molecule SMILES: c1c(c2c([nH]1)CCC2)N
Rotational constants A, B, C (GHz): 2.9888, 1.51742, 1.03082
Dipole moment mu (Debye): 1.6818
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1154.8475
Zero-point vibrational energy (Hartree): 0.162983
Internal energy at 0 K (Hartree): -382.110388
Internal energy at 298.15 K (Hartree): -382.102222
Enthalpy at 298.15 K (Hartree): -382.101278
Free energy at 298.15 K (Hartree): -382.142762
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1890.390942788
Atomization energy at 298.15 K (kcal/mol): -1902.153598993
Atomization enthalpy at 298.15 K (kcal/mol): -1912.822507011
Atomization free energy at 298.15 K (kcal/mol): -1761.090830811