Molecule SMILES: CCC(N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.18084, 1.32631, 0.9339
Dipole moment mu (Debye): 5.556
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1307.0753
Zero-point vibrational energy (Hartree): 0.171074
Internal energy at 0 K (Hartree): -399.312435
Internal energy at 298.15 K (Hartree): -399.302492
Enthalpy at 298.15 K (Hartree): -399.301548
Free energy at 298.15 K (Hartree): -399.347452
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -1868.230462453
Atomization energy at 298.15 K (kcal/mol): -1879.7659604
Atomization enthalpy at 298.15 K (kcal/mol): -1891.027864423
Atomization free energy at 298.15 K (kcal/mol): -1733.595268958