Molecule SMILES: N=C1CC(C=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.48507, 1.47737, 1.00898
Dipole moment mu (Debye): 1.9394
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1111.0672
Zero-point vibrational energy (Hartree): 0.100378
Internal energy at 0 K (Hartree): -473.886112
Internal energy at 298.15 K (Hartree): -473.878292
Enthalpy at 298.15 K (Hartree): -473.877348
Free energy at 298.15 K (Hartree): -473.919758
Heat capacity at 298.15 K (cal/mol K): 27.778
Atomization energy at 0 K (kcal/mol): -1489.2602071011
Atomization energy at 298.15 K (kcal/mol): -1496.795962682
Atomization enthalpy at 298.15 K (kcal/mol): -1504.499890675
Atomization free energy at 298.15 K (kcal/mol): -1393.725726905