Molecule SMILES: CC(N)C(N)(C#C)C#N
Rotational constants A, B, C (GHz): 1.78071, 1.69545, 1.12299
Dipole moment mu (Debye): 4.8722
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1158.4727
Zero-point vibrational energy (Hartree): 0.14574
Internal energy at 0 K (Hartree): -398.087653
Internal energy at 298.15 K (Hartree): -398.077389
Enthalpy at 298.15 K (Hartree): -398.076445
Free energy at 298.15 K (Hartree): -398.122089
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -1727.520354329
Atomization energy at 298.15 K (kcal/mol): -1737.077316399
Atomization enthalpy at 298.15 K (kcal/mol): -1747.153228412
Atomization free energy at 298.15 K (kcal/mol): -1605.891539877