Molecule SMILES: OC1C(CC#N)OC1=O
Rotational constants A, B, C (GHz): 3.28973, 1.05659, 0.86729
Dipole moment mu (Debye): 5.1324
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1254.1993
Zero-point vibrational energy (Hartree): 0.099717
Internal energy at 0 K (Hartree): -473.849887
Internal energy at 298.15 K (Hartree): -473.841264
Enthalpy at 298.15 K (Hartree): -473.84032
Free energy at 298.15 K (Hartree): -473.88424
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1466.5286935761
Atomization energy at 298.15 K (kcal/mol): -1473.56055943
Atomization enthalpy at 298.15 K (kcal/mol): -1481.264487423
Atomization free energy at 298.15 K (kcal/mol): -1371.4378622431