Molecule SMILES: CCC(NC)C#N
Rotational constants A, B, C (GHz): 3.1473, 2.06528, 1.32316
Dipole moment mu (Debye): 4.476
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 926.5736
Zero-point vibrational energy (Hartree): 0.147817
Internal energy at 0 K (Hartree): -305.904676
Internal energy at 298.15 K (Hartree): -305.896168
Enthalpy at 298.15 K (Hartree): -305.895224
Free energy at 298.15 K (Hartree): -305.937607
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1569.000913276
Atomization energy at 298.15 K (kcal/mol): -1578.770600897
Atomization enthalpy at 298.15 K (kcal/mol): -1588.254771923
Atomization free energy at 298.15 K (kcal/mol): -1458.304560622