Molecule SMILES: CCCn1cncn1
Rotational constants A, B, C (GHz): 6.81815, 1.10424, 1.01811
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1170.793
Zero-point vibrational energy (Hartree): 0.144556
Internal energy at 0 K (Hartree): -360.07571
Internal energy at 298.15 K (Hartree): -360.068029
Enthalpy at 298.15 K (Hartree): -360.067085
Free energy at 298.15 K (Hartree): -360.108652
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1623.87406529
Atomization energy at 298.15 K (kcal/mol): -1634.1627028541
Atomization enthalpy at 298.15 K (kcal/mol): -1643.646246371
Atomization free energy at 298.15 K (kcal/mol): -1510.434870797