Molecule SMILES: CCC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.28009, 1.75435, 1.19703
Dipole moment mu (Debye): 4.1324
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1087.5397
Zero-point vibrational energy (Hartree): 0.159998
Internal energy at 0 K (Hartree): -382.001278
Internal energy at 298.15 K (Hartree): -381.992951
Enthalpy at 298.15 K (Hartree): -381.992007
Free energy at 298.15 K (Hartree): -382.034288
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1821.923435798
Atomization energy at 298.15 K (kcal/mol): -1833.5850630541
Atomization enthalpy at 298.15 K (kcal/mol): -1844.253971072
Atomization free energy at 298.15 K (kcal/mol): -1693.022419545