Molecule SMILES: CCC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.66361, 1.29649, 1.03655
Dipole moment mu (Debye): 4.5777
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1211.8925
Zero-point vibrational energy (Hartree): 0.159921
Internal energy at 0 K (Hartree): -382.009686
Internal energy at 298.15 K (Hartree): -382.001226
Enthalpy at 298.15 K (Hartree): -382.000282
Free energy at 298.15 K (Hartree): -382.043031
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1827.19953147
Atomization energy at 298.15 K (kcal/mol): -1838.777700029
Atomization enthalpy at 298.15 K (kcal/mol): -1849.446608047
Atomization free energy at 298.15 K (kcal/mol): -1698.508730732