Molecule SMILES: O=C1C2C3C1OC23C#N
Rotational constants A, B, C (GHz): 4.71677, 1.23613, 1.15131
Dipole moment mu (Debye): 3.2719
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1001.486
Zero-point vibrational energy (Hartree): 0.076873
Internal energy at 0 K (Hartree): -435.429995
Internal energy at 298.15 K (Hartree): -435.423303
Enthalpy at 298.15 K (Hartree): -435.422359
Free energy at 298.15 K (Hartree): -435.461297
Heat capacity at 298.15 K (cal/mol K): 25.32
Atomization energy at 0 K (kcal/mol): -1340.0611572251
Atomization energy at 298.15 K (kcal/mol): -1346.5282649791
Atomization enthalpy at 298.15 K (kcal/mol): -1353.046200962
Atomization free energy at 298.15 K (kcal/mol): -1256.682781377