Molecule SMILES: CC1(N)C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.10714, 1.47113, 1.20559
Dipole moment mu (Debye): 5.2029
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1138.6107
Zero-point vibrational energy (Hartree): 0.158464
Internal energy at 0 K (Hartree): -415.36486
Internal energy at 298.15 K (Hartree): -415.354367
Enthalpy at 298.15 K (Hartree): -415.353423
Free energy at 298.15 K (Hartree): -415.399546
Heat capacity at 298.15 K (cal/mol K): 38.532
Atomization energy at 0 K (kcal/mol): -1752.523450434
Atomization energy at 298.15 K (kcal/mol): -1762.8246381781
Atomization enthalpy at 298.15 K (kcal/mol): -1773.493546196
Atomization free energy at 298.15 K (kcal/mol): -1624.057925427