Molecule SMILES: C1CN(C1=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.03629, 1.25933, 0.90031
Dipole moment mu (Debye): 4.8679
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1197.4328
Zero-point vibrational energy (Hartree): 0.099488
Internal energy at 0 K (Hartree): -473.868041
Internal energy at 298.15 K (Hartree): -473.859693
Enthalpy at 298.15 K (Hartree): -473.858749
Free energy at 298.15 K (Hartree): -473.901966
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1477.9204919621
Atomization energy at 298.15 K (kcal/mol): -1485.124922791
Atomization enthalpy at 298.15 K (kcal/mol): -1492.828850784
Atomization free energy at 298.15 K (kcal/mol): -1382.5610867771