Molecule SMILES: N=C1CC(O1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.78692, 1.04777, 0.90016
Dipole moment mu (Debye): 1.8478
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.1136
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1233.9396
Zero-point vibrational energy (Hartree): 0.098706
Internal energy at 0 K (Hartree): -473.827259
Internal energy at 298.15 K (Hartree): -473.81887
Enthalpy at 298.15 K (Hartree): -473.817926
Free energy at 298.15 K (Hartree): -473.861828
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1452.3294199241
Atomization energy at 298.15 K (kcal/mol): -1459.508122884
Atomization enthalpy at 298.15 K (kcal/mol): -1467.212050877
Atomization free energy at 298.15 K (kcal/mol): -1357.374130535