Molecule SMILES: C(CO)NC(=O)NC=O
Rotational constants A, B, C (GHz): 5.1515, 0.66873, 0.60347
Dipole moment mu (Debye): 7.1375
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1762.4072
Zero-point vibrational energy (Hartree): 0.134735
Internal energy at 0 K (Hartree): -492.329527
Internal energy at 298.15 K (Hartree): -492.319405
Enthalpy at 298.15 K (Hartree): -492.31846
Free energy at 298.15 K (Hartree): -492.36684
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1618.217699164
Atomization energy at 298.15 K (kcal/mol): -1626.9739597501
Atomization enthalpy at 298.15 K (kcal/mol): -1636.456248249
Atomization free energy at 298.15 K (kcal/mol): -1504.6197448941