Molecule SMILES: C1C(CO1)NC=O
Rotational constants A, B, C (GHz): 7.7071, 1.43215, 1.39873
Dipole moment mu (Debye): 2.7698
Isotropic polarizability alpha (Bohr^3): 55.39
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 858.6884
Zero-point vibrational energy (Hartree): 0.113895
Internal energy at 0 K (Hartree): -361.710299
Internal energy at 298.15 K (Hartree): -361.703355
Enthalpy at 298.15 K (Hartree): -361.702411
Free energy at 298.15 K (Hartree): -361.742314
Heat capacity at 298.15 K (cal/mol K): 23.656
Atomization energy at 0 K (kcal/mol): -1322.965302029
Atomization energy at 298.15 K (kcal/mol): -1331.050127985
Atomization enthalpy at 298.15 K (kcal/mol): -1338.755310996
Atomization free energy at 298.15 K (kcal/mol): -1231.546653364