Molecule SMILES: N#CCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.23918, 1.1401, 1.11215
Dipole moment mu (Debye): 3.354
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1116.1523
Zero-point vibrational energy (Hartree): 0.137341
Internal energy at 0 K (Hartree): -380.816278
Internal energy at 298.15 K (Hartree): -380.808905
Enthalpy at 298.15 K (Hartree): -380.807961
Free energy at 298.15 K (Hartree): -380.848601
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1706.176890712
Atomization energy at 298.15 K (kcal/mol): -1716.660056066
Atomization enthalpy at 298.15 K (kcal/mol): -1726.142972074
Atomization free energy at 298.15 K (kcal/mol): -1590.215737548