Molecule SMILES: OC1C2OC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.33277, 1.31705, 1.0445
Dipole moment mu (Debye): 4.4092
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1063.1488
Zero-point vibrational energy (Hartree): 0.075136
Internal energy at 0 K (Hartree): -472.583444
Internal energy at 298.15 K (Hartree): -472.575444
Enthalpy at 298.15 K (Hartree): -472.5745
Free energy at 298.15 K (Hartree): -472.616387
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1299.6759330031
Atomization energy at 298.15 K (kcal/mol): -1305.321631476
Atomization enthalpy at 298.15 K (kcal/mol): -1311.839567459
Atomization free energy at 298.15 K (kcal/mol): -1217.071275752