Molecule SMILES: O=CC(CC#N)C#N
Rotational constants A, B, C (GHz): 2.66258, 1.57711, 1.04022
Dipole moment mu (Debye): 3.7015
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.3042
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1032.7939
Zero-point vibrational energy (Hartree): 0.08217
Internal energy at 0 K (Hartree): -377.549596
Internal energy at 298.15 K (Hartree): -377.541524
Enthalpy at 298.15 K (Hartree): -377.540579
Free energy at 298.15 K (Hartree): -377.583211
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1306.6889735871
Atomization energy at 298.15 K (kcal/mol): -1312.289491412
Atomization enthalpy at 298.15 K (kcal/mol): -1318.807427395
Atomization free energy at 298.15 K (kcal/mol): -1227.1515803281