Molecule SMILES: CCC(N)C(N)C#N
Rotational constants A, B, C (GHz): 3.56726, 1.23731, 0.982
Dipole moment mu (Debye): 4.0153
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1205.1281
Zero-point vibrational energy (Hartree): 0.165372
Internal energy at 0 K (Hartree): -361.246633
Internal energy at 298.15 K (Hartree): -361.236838
Enthalpy at 298.15 K (Hartree): -361.235894
Free energy at 298.15 K (Hartree): -361.281193
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1730.787166183
Atomization energy at 298.15 K (kcal/mol): -1741.526355209
Atomization enthalpy at 298.15 K (kcal/mol): -1752.195890736
Atomization free energy at 298.15 K (kcal/mol): -1604.99231948