Molecule SMILES: C1C(=O)NC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.57433, 1.3405, 1.02725
Dipole moment mu (Debye): 1.629
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1118.8535
Zero-point vibrational energy (Hartree): 0.097879
Internal energy at 0 K (Hartree): -473.851339
Internal energy at 298.15 K (Hartree): -473.842673
Enthalpy at 298.15 K (Hartree): -473.841729
Free energy at 298.15 K (Hartree): -473.88577
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1467.4398366441
Atomization energy at 298.15 K (kcal/mol): -1474.444719611
Atomization enthalpy at 298.15 K (kcal/mol): -1482.148647604
Atomization free energy at 298.15 K (kcal/mol): -1372.3979510131