Molecule SMILES: C1C(CO1)C(=O)NC=O
Rotational constants A, B, C (GHz): 5.21746, 0.81403, 0.78325
Dipole moment mu (Debye): 5.5351
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1431.5503
Zero-point vibrational energy (Hartree): 0.123799
Internal energy at 0 K (Hartree): -475.039363
Internal energy at 298.15 K (Hartree): -475.03059
Enthalpy at 298.15 K (Hartree): -475.029646
Free energy at 298.15 K (Hartree): -475.074889
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1585.083968946
Atomization energy at 298.15 K (kcal/mol): -1593.798813938
Atomization enthalpy at 298.15 K (kcal/mol): -1602.688733941
Atomization free energy at 298.15 K (kcal/mol): -1477.358243898