Molecule SMILES: OC(CCC#N)CC#N
Rotational constants A, B, C (GHz): 6.53629, 0.58688, 0.55779
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.306
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1853.1672
Zero-point vibrational energy (Hartree): 0.134632
Internal energy at 0 K (Hartree): -418.037389
Internal energy at 298.15 K (Hartree): -418.027548
Enthalpy at 298.15 K (Hartree): -418.026604
Free energy at 298.15 K (Hartree): -418.073242
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1708.2501804481
Atomization energy at 298.15 K (kcal/mol): -1717.184026081
Atomization enthalpy at 298.15 K (kcal/mol): -1726.666942089
Atomization free energy at 298.15 K (kcal/mol): -1594.248110382