Molecule SMILES: OC1C2C(C#N)C2C1=O
Rotational constants A, B, C (GHz): 2.19703, 1.62056, 1.51484
Dipole moment mu (Debye): 5.2133
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 951.5453
Zero-point vibrational energy (Hartree): 0.100492
Internal energy at 0 K (Hartree): -436.676087
Internal energy at 298.15 K (Hartree): -436.668371
Enthalpy at 298.15 K (Hartree): -436.667427
Free energy at 298.15 K (Hartree): -436.708455
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1494.143482139
Atomization energy at 298.15 K (kcal/mol): -1501.745126165
Atomization enthalpy at 298.15 K (kcal/mol): -1509.449054158
Atomization free energy at 298.15 K (kcal/mol): -1398.063069113