Molecule SMILES: OC1C2C(C#N)C1C2=O
Rotational constants A, B, C (GHz): 3.44819, 1.33181, 1.09501
Dipole moment mu (Debye): 2.7221
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1048.2398
Zero-point vibrational energy (Hartree): 0.100442
Internal energy at 0 K (Hartree): -436.646451
Internal energy at 298.15 K (Hartree): -436.638832
Enthalpy at 298.15 K (Hartree): -436.637888
Free energy at 298.15 K (Hartree): -436.678501
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1475.5466254151
Atomization energy at 298.15 K (kcal/mol): -1483.209137814
Atomization enthalpy at 298.15 K (kcal/mol): -1490.913065807
Atomization free energy at 298.15 K (kcal/mol): -1379.2666645271