Molecule SMILES: CC(=O)C1=NCC(=O)O1
Rotational constants A, B, C (GHz): 4.03043, 1.13024, 0.8924
Dipole moment mu (Debye): 3.7742
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1220.8551
Zero-point vibrational energy (Hartree): 0.099287
Internal energy at 0 K (Hartree): -473.888213
Internal energy at 298.15 K (Hartree): -473.879993
Enthalpy at 298.15 K (Hartree): -473.879049
Free energy at 298.15 K (Hartree): -473.92208
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1490.5786035101
Atomization energy at 298.15 K (kcal/mol): -1497.863355491
Atomization enthalpy at 298.15 K (kcal/mol): -1505.567283484
Atomization free energy at 298.15 K (kcal/mol): -1395.182802803