Molecule SMILES: OC1C2C1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.0258, 1.28655, 1.07561
Dipole moment mu (Debye): 4.6063
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1113.9349
Zero-point vibrational energy (Hartree): 0.123855
Internal energy at 0 K (Hartree): -437.854279
Internal energy at 298.15 K (Hartree): -437.845968
Enthalpy at 298.15 K (Hartree): -437.845024
Free energy at 298.15 K (Hartree): -437.887144
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1605.6179459531
Atomization energy at 298.15 K (kcal/mol): -1614.6233276121
Atomization enthalpy at 298.15 K (kcal/mol): -1623.513247615
Atomization free energy at 298.15 K (kcal/mol): -1496.478443128