Molecule SMILES: c1c(oc(=O)o1)C#N
Rotational constants A, B, C (GHz): 6.95628, 1.41752, 1.17756
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 52.82
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 882.0959
Zero-point vibrational energy (Hartree): 0.049334
Internal energy at 0 K (Hartree): -433.385694
Internal energy at 298.15 K (Hartree): -433.379715
Enthalpy at 298.15 K (Hartree): -433.378771
Free energy at 298.15 K (Hartree): -433.416153
Heat capacity at 298.15 K (cal/mol K): 21.065
Atomization energy at 0 K (kcal/mol): -1079.7766991151
Atomization energy at 298.15 K (kcal/mol): -1084.024307536
Atomization enthalpy at 298.15 K (kcal/mol): -1088.763883013
Atomization free energy at 298.15 K (kcal/mol): -1018.111389685