Molecule SMILES: CCC(N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.32001, 1.28432, 1.14202
Dipole moment mu (Debye): 3.5371
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1212.6917
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -399.30836
Internal energy at 298.15 K (Hartree): -399.298344
Enthalpy at 298.15 K (Hartree): -399.2974
Free energy at 298.15 K (Hartree): -399.343119
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -1865.673363278
Atomization energy at 298.15 K (kcal/mol): -1877.163053068
Atomization enthalpy at 298.15 K (kcal/mol): -1888.424957091
Atomization free energy at 298.15 K (kcal/mol): -1730.876272461