Molecule SMILES: OCCC(NC=O)C#N
Rotational constants A, B, C (GHz): 1.66324, 1.22098, 0.76399
Dipole moment mu (Debye): 3.5816
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1444.8839
Zero-point vibrational energy (Hartree): 0.134539
Internal energy at 0 K (Hartree): -455.171234
Internal energy at 298.15 K (Hartree): -455.161109
Enthalpy at 298.15 K (Hartree): -455.160165
Free energy at 298.15 K (Hartree): -455.207852
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1655.5632697901
Atomization energy at 298.15 K (kcal/mol): -1664.318275358
Atomization enthalpy at 298.15 K (kcal/mol): -1673.801191366
Atomization free energy at 298.15 K (kcal/mol): -1541.7852204371