Molecule SMILES: CCC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.57812, 1.2796, 1.00589
Dipole moment mu (Debye): 5.0073
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1244.1103
Zero-point vibrational energy (Hartree): 0.159535
Internal energy at 0 K (Hartree): -382.055709
Internal energy at 298.15 K (Hartree): -382.04684
Enthalpy at 298.15 K (Hartree): -382.045896
Free energy at 298.15 K (Hartree): -382.08957
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1856.079378177
Atomization energy at 298.15 K (kcal/mol): -1867.4008955551
Atomization enthalpy at 298.15 K (kcal/mol): -1878.069803573
Atomization free energy at 298.15 K (kcal/mol): -1727.7123720831