Molecule SMILES: CCCc1[nH]ncn1
Rotational constants A, B, C (GHz): 6.86568, 1.06108, 0.975
Dipole moment mu (Debye): 3.0493
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1209.7795
Zero-point vibrational energy (Hartree): 0.144518
Internal energy at 0 K (Hartree): -360.082044
Internal energy at 298.15 K (Hartree): -360.074205
Enthalpy at 298.15 K (Hartree): -360.073261
Free energy at 298.15 K (Hartree): -360.115701
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1627.848707296
Atomization energy at 298.15 K (kcal/mol): -1638.0381984381
Atomization enthalpy at 298.15 K (kcal/mol): -1647.521741955
Atomization free energy at 298.15 K (kcal/mol): -1514.8581817381