Molecule SMILES: CCCNc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.17542, 0.68747, 0.62859
Dipole moment mu (Debye): 2.6948
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1788.5029
Zero-point vibrational energy (Hartree): 0.172572
Internal energy at 0 K (Hartree): -399.366717
Internal energy at 298.15 K (Hartree): -399.357416
Enthalpy at 298.15 K (Hartree): -399.356472
Free energy at 298.15 K (Hartree): -399.401722
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1902.292905991
Atomization energy at 298.15 K (kcal/mol): -1914.2312647161
Atomization enthalpy at 298.15 K (kcal/mol): -1925.493168739
Atomization free energy at 298.15 K (kcal/mol): -1767.650182388