Molecule SMILES: N=COCC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.76225, 1.01485, 0.83128
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1363.876
Zero-point vibrational energy (Hartree): 0.121699
Internal energy at 0 K (Hartree): -474.993338
Internal energy at 298.15 K (Hartree): -474.984067
Enthalpy at 298.15 K (Hartree): -474.983123
Free energy at 298.15 K (Hartree): -475.029909
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1556.202867221
Atomization energy at 298.15 K (kcal/mol): -1564.605212731
Atomization enthalpy at 298.15 K (kcal/mol): -1573.495132734
Atomization free energy at 298.15 K (kcal/mol): -1449.132889078