Molecule SMILES: O=C1NCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.32434, 1.10737, 0.90002
Dipole moment mu (Debye): 7.1255
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1231.7877
Zero-point vibrational energy (Hartree): 0.114254
Internal energy at 0 K (Hartree): -454.009149
Internal energy at 298.15 K (Hartree): -454.001166
Enthalpy at 298.15 K (Hartree): -454.000222
Free energy at 298.15 K (Hartree): -454.042637
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1554.196093439
Atomization energy at 298.15 K (kcal/mol): -1562.518117797
Atomization enthalpy at 298.15 K (kcal/mol): -1570.815041795
Atomization free energy at 298.15 K (kcal/mol): -1451.8249026881