Molecule SMILES: CCN(C)C(CN)C#N
Rotational constants A, B, C (GHz): 1.76965, 1.27475, 0.90151
Dipole moment mu (Debye): 3.5476
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1418.1514
Zero-point vibrational energy (Hartree): 0.193439
Internal energy at 0 K (Hartree): -400.521411
Internal energy at 298.15 K (Hartree): -400.510382
Enthalpy at 298.15 K (Hartree): -400.509437
Free energy at 298.15 K (Hartree): -400.558002
Heat capacity at 298.15 K (cal/mol K): 39.118
Atomization energy at 0 K (kcal/mol): -1999.022163323
Atomization energy at 298.15 K (kcal/mol): -2011.653291984
Atomization enthalpy at 298.15 K (kcal/mol): -2024.100560508
Atomization free energy at 298.15 K (kcal/mol): -1852.003707222