Molecule SMILES: CC1NC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.39998, 1.61189, 1.04194
Dipole moment mu (Debye): 3.9946
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1111.4468
Zero-point vibrational energy (Hartree): 0.123328
Internal energy at 0 K (Hartree): -475.077607
Internal energy at 298.15 K (Hartree): -475.068943
Enthalpy at 298.15 K (Hartree): -475.067999
Free energy at 298.15 K (Hartree): -475.111138
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1609.0824231421
Atomization energy at 298.15 K (kcal/mol): -1617.865666615
Atomization enthalpy at 298.15 K (kcal/mol): -1626.755586618
Atomization free energy at 298.15 K (kcal/mol): -1500.104817639