Molecule SMILES: C(C#N)C(CC#N)C#N
Rotational constants A, B, C (GHz): 3.25662, 0.90259, 0.76469
Dipole moment mu (Debye): 5.9491
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.3447
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1402.6575
Zero-point vibrational energy (Hartree): 0.100355
Internal energy at 0 K (Hartree): -395.764445
Internal energy at 298.15 K (Hartree): -395.75534
Enthalpy at 298.15 K (Hartree): -395.754395
Free energy at 298.15 K (Hartree): -395.799494
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1525.3896652851
Atomization energy at 298.15 K (kcal/mol): -1532.11969931
Atomization enthalpy at 298.15 K (kcal/mol): -1539.822999794
Atomization free energy at 298.15 K (kcal/mol): -1430.887437394