Molecule SMILES: CCCNc1[nH]ncn1
Rotational constants A, B, C (GHz): 6.32741, 0.70327, 0.6434
Dipole moment mu (Debye): 4.4711
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1736.4014
Zero-point vibrational energy (Hartree): 0.16146
Internal energy at 0 K (Hartree): -415.41682
Internal energy at 298.15 K (Hartree): -415.407672
Enthalpy at 298.15 K (Hartree): -415.406728
Free energy at 298.15 K (Hartree): -415.451838
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1785.128818074
Atomization energy at 298.15 K (kcal/mol): -1796.274005423
Atomization enthalpy at 298.15 K (kcal/mol): -1806.942913441
Atomization free energy at 298.15 K (kcal/mol): -1656.871626055