Molecule SMILES: O=CC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 2.73813, 1.27113, 0.99415
Dipole moment mu (Debye): 1.9347
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1112.3782
Zero-point vibrational energy (Hartree): 0.063086
Internal energy at 0 K (Hartree): -451.529055
Internal energy at 298.15 K (Hartree): -451.520797
Enthalpy at 298.15 K (Hartree): -451.519853
Free energy at 298.15 K (Hartree): -451.562573
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1253.6180274211
Atomization energy at 298.15 K (kcal/mol): -1258.213275828
Atomization enthalpy at 298.15 K (kcal/mol): -1264.138215806
Atomization free energy at 298.15 K (kcal/mol): -1178.007585484