Molecule SMILES: CCC(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.68331, 1.62536, 1.29948
Dipole moment mu (Debye): 4.6703
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1041.2624
Zero-point vibrational energy (Hartree): 0.165379
Internal energy at 0 K (Hartree): -361.248488
Internal energy at 298.15 K (Hartree): -361.238829
Enthalpy at 298.15 K (Hartree): -361.237884
Free energy at 298.15 K (Hartree): -361.282273
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1731.951195378
Atomization energy at 298.15 K (kcal/mol): -1742.775725628
Atomization enthalpy at 298.15 K (kcal/mol): -1753.444633646
Atomization free energy at 298.15 K (kcal/mol): -1605.6700292