Molecule SMILES: N#CCC12CC1N1CC21
Rotational constants A, B, C (GHz): 3.72198, 1.12874, 1.03285
Dipole moment mu (Debye): 2.7515
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1173.6743
Zero-point vibrational energy (Hartree): 0.136361
Internal energy at 0 K (Hartree): -380.792937
Internal energy at 298.15 K (Hartree): -380.785239
Enthalpy at 298.15 K (Hartree): -380.784295
Free energy at 298.15 K (Hartree): -380.825644
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1691.530203143
Atomization energy at 298.15 K (kcal/mol): -1701.809428072
Atomization enthalpy at 298.15 K (kcal/mol): -1711.29234408
Atomization free energy at 298.15 K (kcal/mol): -1575.8100134351