Molecule SMILES: C(C(=O)NC=O)O
Rotational constants A, B, C (GHz): 8.30634, 1.44292, 1.23893
Dipole moment mu (Debye): 6.8724
Isotropic polarizability alpha (Bohr^3): 49.53
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 881.9452
Zero-point vibrational energy (Hartree): 0.088083
Internal energy at 0 K (Hartree): -397.680771
Internal energy at 298.15 K (Hartree): -397.673011
Enthalpy at 298.15 K (Hartree): -397.672066
Free energy at 298.15 K (Hartree): -397.713681
Heat capacity at 298.15 K (cal/mol K): 25.203
Atomization energy at 0 K (kcal/mol): -1168.102983428
Atomization energy at 298.15 K (kcal/mol): -1173.898029043
Atomization enthalpy at 298.15 K (kcal/mol): -1180.416592535
Atomization free energy at 298.15 K (kcal/mol): -1090.360893418