Molecule SMILES: COc1c(nco1)C#N
Rotational constants A, B, C (GHz): 2.52462, 1.52985, 0.95842
Dipole moment mu (Debye): 6.9245
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1134.2705
Zero-point vibrational energy (Hartree): 0.089686
Internal energy at 0 K (Hartree): -452.775168
Internal energy at 298.15 K (Hartree): -452.76726
Enthalpy at 298.15 K (Hartree): -452.766316
Free energy at 298.15 K (Hartree): -452.8086
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1407.7135300241
Atomization energy at 298.15 K (kcal/mol): -1414.305512069
Atomization enthalpy at 298.15 K (kcal/mol): -1421.416444057
Atomization free energy at 298.15 K (kcal/mol): -1318.678160541