Molecule SMILES: c1c(nc[nH]1)N2CCC2
Rotational constants A, B, C (GHz): 4.99689, 1.08986, 0.92407
Dipole moment mu (Debye): 2.7559
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1251.627
Zero-point vibrational energy (Hartree): 0.150739
Internal energy at 0 K (Hartree): -398.142529
Internal energy at 298.15 K (Hartree): -398.134775
Enthalpy at 298.15 K (Hartree): -398.133831
Free energy at 298.15 K (Hartree): -398.175339
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1761.9555382131
Atomization energy at 298.15 K (kcal/mol): -1773.087547873
Atomization enthalpy at 298.15 K (kcal/mol): -1783.163459886
Atomization free energy at 298.15 K (kcal/mol): -1639.3063941271