Molecule SMILES: NC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 4.17529, 1.27224, 1.1755
Dipole moment mu (Debye): 2.8575
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1038.7633
Zero-point vibrational energy (Hartree): 0.117379
Internal energy at 0 K (Hartree): -436.951175
Internal energy at 298.15 K (Hartree): -436.942741
Enthalpy at 298.15 K (Hartree): -436.941796
Free energy at 298.15 K (Hartree): -436.985293
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1433.593256202
Atomization energy at 298.15 K (kcal/mol): -1441.631646492
Atomization enthalpy at 298.15 K (kcal/mol): -1449.92857049
Atomization free energy at 298.15 K (kcal/mol): -1334.111116887