Molecule SMILES: NCC(N)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.6931, 1.13548, 0.96742
Dipole moment mu (Debye): 7.5258
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1250.1823
Zero-point vibrational energy (Hartree): 0.135754
Internal energy at 0 K (Hartree): -414.194877
Internal energy at 298.15 K (Hartree): -414.18492
Enthalpy at 298.15 K (Hartree): -414.183976
Free energy at 298.15 K (Hartree): -414.229763
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1646.200208001
Atomization energy at 298.15 K (kcal/mol): -1655.060635081
Atomization enthalpy at 298.15 K (kcal/mol): -1664.543551089
Atomization free energy at 298.15 K (kcal/mol): -1531.231146566