Molecule SMILES: Cc1c(oc(=O)o1)C#N
Rotational constants A, B, C (GHz): 2.9211, 1.37979, 0.94264
Dipole moment mu (Debye): 3.9431
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1128.0918
Zero-point vibrational energy (Hartree): 0.07701
Internal energy at 0 K (Hartree): -472.689827
Internal energy at 298.15 K (Hartree): -472.682189
Enthalpy at 298.15 K (Hartree): -472.681245
Free energy at 298.15 K (Hartree): -472.722357
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1366.4322229501
Atomization energy at 298.15 K (kcal/mol): -1372.3050796811
Atomization enthalpy at 298.15 K (kcal/mol): -1378.8230156641
Atomization free energy at 298.15 K (kcal/mol): -1283.5684044821