Molecule SMILES: c1c2c(n[nH]1)CCCN2
Rotational constants A, B, C (GHz): 3.41803, 1.54855, 1.10957
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1070.9415
Zero-point vibrational energy (Hartree): 0.152864
Internal energy at 0 K (Hartree): -398.157853
Internal energy at 298.15 K (Hartree): -398.150736
Enthalpy at 298.15 K (Hartree): -398.149792
Free energy at 298.15 K (Hartree): -398.189228
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1771.571486129
Atomization energy at 298.15 K (kcal/mol): -1783.103219022
Atomization enthalpy at 298.15 K (kcal/mol): -1793.179131035
Atomization free energy at 298.15 K (kcal/mol): -1648.021866628