Molecule SMILES: NC1C(CO)COC1=O
Rotational constants A, B, C (GHz): 2.55887, 1.31343, 1.02197
Dipole moment mu (Debye): 2.8865
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1181.133
Zero-point vibrational energy (Hartree): 0.148585
Internal energy at 0 K (Hartree): -476.25073
Internal energy at 298.15 K (Hartree): -476.241682
Enthalpy at 298.15 K (Hartree): -476.240738
Free energy at 298.15 K (Hartree): -476.284757
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1717.376043835
Atomization energy at 298.15 K (kcal/mol): -1727.69542934
Atomization enthalpy at 298.15 K (kcal/mol): -1737.771341353
Atomization free energy at 298.15 K (kcal/mol): -1595.338721024