Molecule SMILES: CCNC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.09484, 1.15004, 0.96376
Dipole moment mu (Debye): 4.2376
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1335.3591
Zero-point vibrational energy (Hartree): 0.145928
Internal energy at 0 K (Hartree): -398.139581
Internal energy at 298.15 K (Hartree): -398.129335
Enthalpy at 298.15 K (Hartree): -398.128391
Free energy at 298.15 K (Hartree): -398.175018
Heat capacity at 298.15 K (cal/mol K): 36.035
Atomization energy at 0 K (kcal/mol): -1760.1056416811
Atomization energy at 298.15 K (kcal/mol): -1769.6738989131
Atomization enthalpy at 298.15 K (kcal/mol): -1779.749810926
Atomization free energy at 298.15 K (kcal/mol): -1639.1049637381