Molecule SMILES: N#CCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.86603, 1.01393, 0.88244
Dipole moment mu (Debye): 4.151
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1328.6876
Zero-point vibrational energy (Hartree): 0.173337
Internal energy at 0 K (Hartree): -366.036726
Internal energy at 298.15 K (Hartree): -366.028573
Enthalpy at 298.15 K (Hartree): -366.027629
Free energy at 298.15 K (Hartree): -366.069833
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1992.771546174
Atomization energy at 298.15 K (kcal/mol): -2005.431540249
Atomization enthalpy at 298.15 K (kcal/mol): -2016.693444272
Atomization free energy at 298.15 K (kcal/mol): -1857.554024327