Molecule SMILES: NC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 3.56144, 1.41762, 1.07141
Dipole moment mu (Debye): 4.6687
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1096.5316
Zero-point vibrational energy (Hartree): 0.154846
Internal energy at 0 K (Hartree): -343.979985
Internal energy at 298.15 K (Hartree): -343.971611
Enthalpy at 298.15 K (Hartree): -343.970667
Free energy at 298.15 K (Hartree): -344.013131
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1712.409937609
Atomization energy at 298.15 K (kcal/mol): -1723.152891689
Atomization enthalpy at 298.15 K (kcal/mol): -1733.229431211
Atomization free energy at 298.15 K (kcal/mol): -1592.721380985