Molecule SMILES: c1cocc(c1=O)C#N
Rotational constants A, B, C (GHz): 3.02843, 1.52181, 1.01284
Dipole moment mu (Debye): 6.6095
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1051.0363
Zero-point vibrational energy (Hartree): 0.079231
Internal energy at 0 K (Hartree): -435.539541
Internal energy at 298.15 K (Hartree): -435.532574
Enthalpy at 298.15 K (Hartree): -435.53163
Free energy at 298.15 K (Hartree): -435.571289
Heat capacity at 298.15 K (cal/mol K): 25.54
Atomization energy at 0 K (kcal/mol): -1408.8022581391
Atomization energy at 298.15 K (kcal/mol): -1415.0968009181
Atomization enthalpy at 298.15 K (kcal/mol): -1421.614736901
Atomization free energy at 298.15 K (kcal/mol): -1325.703751305