Molecule SMILES: CCCn1ncnn1
Rotational constants A, B, C (GHz): 6.94959, 1.12399, 1.04144
Dipole moment mu (Debye): 3.1365
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1139.3144
Zero-point vibrational energy (Hartree): 0.132267
Internal energy at 0 K (Hartree): -376.097119
Internal energy at 298.15 K (Hartree): -376.089543
Enthalpy at 298.15 K (Hartree): -376.088599
Free energy at 298.15 K (Hartree): -376.130194
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1488.704234127
Atomization energy at 298.15 K (kcal/mol): -1498.169579883
Atomization enthalpy at 298.15 K (kcal/mol): -1507.060127395
Atomization free energy at 298.15 K (kcal/mol): -1381.7258722981