Molecule SMILES: CC(=O)C1C2NC1C2O
Rotational constants A, B, C (GHz): 3.27136, 1.1412, 1.07341
Dipole moment mu (Debye): 3.5399
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1189.3386
Zero-point vibrational energy (Hartree): 0.146331
Internal energy at 0 K (Hartree): -439.023062
Internal energy at 298.15 K (Hartree): -439.014405
Enthalpy at 298.15 K (Hartree): -439.01346
Free energy at 298.15 K (Hartree): -439.057078
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1711.188177586
Atomization energy at 298.15 K (kcal/mol): -1721.753546619
Atomization enthalpy at 298.15 K (kcal/mol): -1731.828831123
Atomization free energy at 298.15 K (kcal/mol): -1589.399975848