Molecule SMILES: O=C1OCC1NCC#N
Rotational constants A, B, C (GHz): 3.9567, 0.86158, 0.75439
Dipole moment mu (Debye): 5.0095
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1421.809
Zero-point vibrational energy (Hartree): 0.112921
Internal energy at 0 K (Hartree): -453.956618
Internal energy at 298.15 K (Hartree): -453.948173
Enthalpy at 298.15 K (Hartree): -453.947229
Free energy at 298.15 K (Hartree): -453.990992
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1521.23241816
Atomization energy at 298.15 K (kcal/mol): -1529.26453336
Atomization enthalpy at 298.15 K (kcal/mol): -1537.561457358
Atomization free energy at 298.15 K (kcal/mol): -1419.4172003831