Molecule SMILES: CCCc1ncncn1
Rotational constants A, B, C (GHz): 4.78949, 0.90182, 0.81533
Dipole moment mu (Debye): 0.9747
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1438.3128
Zero-point vibrational energy (Hartree): 0.149751
Internal energy at 0 K (Hartree): -398.191842
Internal energy at 298.15 K (Hartree): -398.183441
Enthalpy at 298.15 K (Hartree): -398.182496
Free energy at 298.15 K (Hartree): -398.226221
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1792.89988953
Atomization energy at 298.15 K (kcal/mol): -1803.6259008671
Atomization enthalpy at 298.15 K (kcal/mol): -1813.701185371
Atomization free energy at 298.15 K (kcal/mol): -1671.2353070651