Molecule SMILES: N#CCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.38552, 1.24653, 1.07909
Dipole moment mu (Debye): 2.6677
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1131.3213
Zero-point vibrational energy (Hartree): 0.136385
Internal energy at 0 K (Hartree): -380.796015
Internal energy at 298.15 K (Hartree): -380.78833
Enthalpy at 298.15 K (Hartree): -380.787386
Free energy at 298.15 K (Hartree): -380.828616
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1693.461675845
Atomization energy at 298.15 K (kcal/mol): -1703.749058391
Atomization enthalpy at 298.15 K (kcal/mol): -1713.231974399
Atomization free energy at 298.15 K (kcal/mol): -1577.674970183