Molecule SMILES: N#CCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.8692, 1.07018, 0.8584
Dipole moment mu (Debye): 3.9826
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.3173
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1315.1593
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -380.893713
Internal energy at 298.15 K (Hartree): -380.885038
Enthalpy at 298.15 K (Hartree): -380.884094
Free energy at 298.15 K (Hartree): -380.927992
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1754.768050127
Atomization energy at 298.15 K (kcal/mol): -1764.4341987631
Atomization enthalpy at 298.15 K (kcal/mol): -1773.917114771
Atomization free energy at 298.15 K (kcal/mol): -1640.0343045671