Molecule SMILES: N=C1OCCC(O1)C=O
Rotational constants A, B, C (GHz): 2.62299, 1.42466, 1.09589
Dipole moment mu (Debye): 3.6024
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1102.0899
Zero-point vibrational energy (Hartree): 0.124289
Internal energy at 0 K (Hartree): -475.039274
Internal energy at 298.15 K (Hartree): -475.031144
Enthalpy at 298.15 K (Hartree): -475.0302
Free energy at 298.15 K (Hartree): -475.073619
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1585.028120645
Atomization energy at 298.15 K (kcal/mol): -1594.146453924
Atomization enthalpy at 298.15 K (kcal/mol): -1603.036373927
Atomization free energy at 298.15 K (kcal/mol): -1476.561307468