Molecule SMILES: N#CCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.22591, 1.15955, 1.11885
Dipole moment mu (Debye): 2.8996
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1109.8403
Zero-point vibrational energy (Hartree): 0.137584
Internal energy at 0 K (Hartree): -380.830786
Internal energy at 298.15 K (Hartree): -380.823408
Enthalpy at 298.15 K (Hartree): -380.822463
Free energy at 298.15 K (Hartree): -380.863155
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1715.280791284
Atomization energy at 298.15 K (kcal/mol): -1725.760819093
Atomization enthalpy at 298.15 K (kcal/mol): -1735.243107592
Atomization free energy at 298.15 K (kcal/mol): -1599.348503534