Molecule SMILES: N#CC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.90697, 1.34245, 1.03118
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1184.7242
Zero-point vibrational energy (Hartree): 0.174179
Internal energy at 0 K (Hartree): -366.036028
Internal energy at 298.15 K (Hartree): -366.028076
Enthalpy at 298.15 K (Hartree): -366.027132
Free energy at 298.15 K (Hartree): -366.068562
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1992.333544892
Atomization energy at 298.15 K (kcal/mol): -2005.1196682761
Atomization enthalpy at 298.15 K (kcal/mol): -2016.381572299
Atomization free energy at 298.15 K (kcal/mol): -1856.756460388