Molecule SMILES: N#CCC1C2CCCC12
Rotational constants A, B, C (GHz): 3.0921, 1.1159, 1.05045
Dipole moment mu (Debye): 4.2282
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1234.884
Zero-point vibrational energy (Hartree): 0.173492
Internal energy at 0 K (Hartree): -366.030925
Internal energy at 298.15 K (Hartree): -366.022603
Enthalpy at 298.15 K (Hartree): -366.021659
Free energy at 298.15 K (Hartree): -366.064898
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1989.131366465
Atomization energy at 298.15 K (kcal/mol): -2001.6853115191
Atomization enthalpy at 298.15 K (kcal/mol): -2012.947215542
Atomization free energy at 298.15 K (kcal/mol): -1854.4572674121