Molecule SMILES: NCC(N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.15326, 1.35129, 1.12919
Dipole moment mu (Debye): 3.8205
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1169.6688
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -435.232238
Internal energy at 298.15 K (Hartree): -435.222636
Enthalpy at 298.15 K (Hartree): -435.221692
Free energy at 298.15 K (Hartree): -435.266767
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -1681.572890331
Atomization energy at 298.15 K (kcal/mol): -1691.54463585
Atomization enthalpy at 298.15 K (kcal/mol): -1701.620547863
Atomization free energy at 298.15 K (kcal/mol): -1559.746410544