Molecule SMILES: CN(CCC#N)CC#N
Rotational constants A, B, C (GHz): 5.53659, 0.61541, 0.58614
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1808.4481
Zero-point vibrational energy (Hartree): 0.14654
Internal energy at 0 K (Hartree): -398.138214
Internal energy at 298.15 K (Hartree): -398.12822
Enthalpy at 298.15 K (Hartree): -398.127276
Free energy at 298.15 K (Hartree): -398.174466
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1759.247836878
Atomization energy at 298.15 K (kcal/mol): -1768.974226378
Atomization enthalpy at 298.15 K (kcal/mol): -1779.050138391
Atomization free energy at 298.15 K (kcal/mol): -1638.75857877