Molecule SMILES: N=C1CC(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.45605, 1.41748, 1.05786
Dipole moment mu (Debye): 1.4258
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1106.3065
Zero-point vibrational energy (Hartree): 0.097584
Internal energy at 0 K (Hartree): -473.82505
Internal energy at 298.15 K (Hartree): -473.816505
Enthalpy at 298.15 K (Hartree): -473.815561
Free energy at 298.15 K (Hartree): -473.859207
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1450.943252543
Atomization energy at 298.15 K (kcal/mol): -1458.024064099
Atomization enthalpy at 298.15 K (kcal/mol): -1465.727992092
Atomization free energy at 298.15 K (kcal/mol): -1355.729429446