Molecule SMILES: NC1C(CO)OC1=O
Rotational constants A, B, C (GHz): 3.26773, 1.59194, 1.20238
Dipole moment mu (Debye): 2.3762
Isotropic polarizability alpha (Bohr^3): 57.2
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 976.3089
Zero-point vibrational energy (Hartree): 0.119004
Internal energy at 0 K (Hartree): -436.944631
Internal energy at 298.15 K (Hartree): -436.936562
Enthalpy at 298.15 K (Hartree): -436.935618
Free energy at 298.15 K (Hartree): -436.977481
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1429.4868373061
Atomization energy at 298.15 K (kcal/mol): -1437.754268381
Atomization enthalpy at 298.15 K (kcal/mol): -1446.051819888
Atomization free energy at 298.15 K (kcal/mol): -1329.209016579