Molecule SMILES: CCc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.73652, 1.9268, 1.67619
Dipole moment mu (Debye): 3.4175
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 770.3793
Zero-point vibrational energy (Hartree): 0.127282
Internal energy at 0 K (Hartree): -304.746925
Internal energy at 298.15 K (Hartree): -304.740221
Enthalpy at 298.15 K (Hartree): -304.739277
Free energy at 298.15 K (Hartree): -304.778331
Heat capacity at 298.15 K (cal/mol K): 24.253
Atomization energy at 0 K (kcal/mol): -1470.353360931
Atomization energy at 298.15 K (kcal/mol): -1479.4779693001
Atomization enthalpy at 298.15 K (kcal/mol): -1487.776148316
Atomization free energy at 298.15 K (kcal/mol): -1372.071018824