Molecule SMILES: OC1C(O)C1NCC#N
Rotational constants A, B, C (GHz): 3.30037, 0.87675, 0.83895
Dipole moment mu (Debye): 5.9925
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1398.1993
Zero-point vibrational energy (Hartree): 0.135034
Internal energy at 0 K (Hartree): -455.104312
Internal energy at 298.15 K (Hartree): -455.094941
Enthalpy at 298.15 K (Hartree): -455.093997
Free energy at 298.15 K (Hartree): -455.139168
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1613.569112492
Atomization energy at 298.15 K (kcal/mol): -1622.797259846
Atomization enthalpy at 298.15 K (kcal/mol): -1632.280175854
Atomization free energy at 298.15 K (kcal/mol): -1498.685392281