Molecule SMILES: OC1(CC#N)CC1C#N
Rotational constants A, B, C (GHz): 4.89649, 0.88065, 0.84142
Dipole moment mu (Debye): 3.4358
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2998
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1322.2128
Zero-point vibrational energy (Hartree): 0.111301
Internal energy at 0 K (Hartree): -416.817213
Internal energy at 298.15 K (Hartree): -416.808324
Enthalpy at 298.15 K (Hartree): -416.80738
Free energy at 298.15 K (Hartree): -416.851235
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1570.430378778
Atomization energy at 298.15 K (kcal/mol): -1578.1845074911
Atomization enthalpy at 298.15 K (kcal/mol): -1586.481431489
Atomization free energy at 298.15 K (kcal/mol): -1468.650301505