Molecule SMILES: C(C(CN)(C#N)C#N)N
Rotational constants A, B, C (GHz): 1.85294, 1.43617, 1.17763
Dipole moment mu (Debye): 5.9684
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1167.8334
Zero-point vibrational energy (Hartree): 0.135503
Internal energy at 0 K (Hartree): -414.187059
Internal energy at 298.15 K (Hartree): -414.176694
Enthalpy at 298.15 K (Hartree): -414.17575
Free energy at 298.15 K (Hartree): -414.222398
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -1641.294342639
Atomization energy at 298.15 K (kcal/mol): -1649.898746047
Atomization enthalpy at 298.15 K (kcal/mol): -1659.381662055
Atomization free energy at 298.15 K (kcal/mol): -1526.609542781