Molecule SMILES: NCC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.5418, 1.77797, 1.40052
Dipole moment mu (Debye): 4.9304
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 944.4306
Zero-point vibrational energy (Hartree): 0.117844
Internal energy at 0 K (Hartree): -358.796051
Internal energy at 298.15 K (Hartree): -358.787093
Enthalpy at 298.15 K (Hartree): -358.786149
Free energy at 298.15 K (Hartree): -358.829059
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1448.728145773
Atomization energy at 298.15 K (kcal/mol): -1456.4383488561
Atomization enthalpy at 298.15 K (kcal/mol): -1464.735900363
Atomization free energy at 298.15 K (kcal/mol): -1348.701328646