Molecule SMILES: N#CC1CC2CCCC12
Rotational constants A, B, C (GHz): 2.71744, 1.46486, 1.2288
Dipole moment mu (Debye): 4.0987
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1091.8921
Zero-point vibrational energy (Hartree): 0.174159
Internal energy at 0 K (Hartree): -366.040776
Internal energy at 298.15 K (Hartree): -366.033032
Enthalpy at 298.15 K (Hartree): -366.032088
Free energy at 298.15 K (Hartree): -366.073346
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1995.312957624
Atomization energy at 298.15 K (kcal/mol): -2008.22960288
Atomization enthalpy at 298.15 K (kcal/mol): -2019.491506903
Atomization free energy at 298.15 K (kcal/mol): -1859.758463444