Molecule SMILES: c1c(ocn1)OCC#N
Rotational constants A, B, C (GHz): 7.62437, 0.79677, 0.73852
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1409.2618
Zero-point vibrational energy (Hartree): 0.089596
Internal energy at 0 K (Hartree): -452.760939
Internal energy at 298.15 K (Hartree): -452.753194
Enthalpy at 298.15 K (Hartree): -452.75225
Free energy at 298.15 K (Hartree): -452.795097
Heat capacity at 298.15 K (cal/mol K): 26.487
Atomization energy at 0 K (kcal/mol): -1398.7847044631
Atomization energy at 298.15 K (kcal/mol): -1405.478970475
Atomization enthalpy at 298.15 K (kcal/mol): -1412.589902463
Atomization free energy at 298.15 K (kcal/mol): -1310.204906514