Molecule SMILES: C(=O)C(=O)N
Rotational constants A, B, C (GHz): 10.84211, 4.27948, 3.06837
Dipole moment mu (Debye): 5.1668
Isotropic polarizability alpha (Bohr^3): 33.39
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 381.9882
Zero-point vibrational energy (Hartree): 0.054577
Internal energy at 0 K (Hartree): -283.16874
Internal energy at 298.15 K (Hartree): -283.163262
Enthalpy at 298.15 K (Hartree): -283.162318
Free energy at 298.15 K (Hartree): -283.197298
Heat capacity at 298.15 K (cal/mol K): 17.525
Atomization energy at 0 K (kcal/mol): -791.513497222
Atomization energy at 298.15 K (kcal/mol): -795.18567989
Atomization enthalpy at 298.15 K (kcal/mol): -799.334141889
Atomization free energy at 298.15 K (kcal/mol): -742.921710298