Molecule SMILES: c1nnn(n1)CCC#N
Rotational constants A, B, C (GHz): 7.16722, 0.77117, 0.73038
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.3052
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1443.5095
Zero-point vibrational energy (Hartree): 0.102935
Internal energy at 0 K (Hartree): -429.045362
Internal energy at 298.15 K (Hartree): -429.037598
Enthalpy at 298.15 K (Hartree): -429.036654
Free energy at 298.15 K (Hartree): -429.079331
Heat capacity at 298.15 K (cal/mol K): 26.438
Atomization energy at 0 K (kcal/mol): -1404.116648436
Atomization energy at 298.15 K (kcal/mol): -1411.686917012
Atomization enthalpy at 298.15 K (kcal/mol): -1419.390845005
Atomization free energy at 298.15 K (kcal/mol): -1308.320496987