Molecule SMILES: O=C1C2OC1C2CC#N
Rotational constants A, B, C (GHz): 3.38273, 1.08272, 0.97262
Dipole moment mu (Debye): 2.989
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1181.9601
Zero-point vibrational energy (Hartree): 0.099868
Internal energy at 0 K (Hartree): -436.631864
Internal energy at 298.15 K (Hartree): -436.624189
Enthalpy at 298.15 K (Hartree): -436.623245
Free energy at 298.15 K (Hartree): -436.664964
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1466.3931516321
Atomization energy at 298.15 K (kcal/mol): -1474.020523527
Atomization enthalpy at 298.15 K (kcal/mol): -1481.72445152
Atomization free energy at 298.15 K (kcal/mol): -1370.772075194