Molecule SMILES: NC(=O)C1(O)COC1=N
Rotational constants A, B, C (GHz): 2.43512, 1.46047, 1.33777
Dipole moment mu (Debye): 2.9744
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1019.0241
Zero-point vibrational energy (Hartree): 0.111759
Internal energy at 0 K (Hartree): -491.104888
Internal energy at 298.15 K (Hartree): -491.096065
Enthalpy at 298.15 K (Hartree): -491.095121
Free energy at 298.15 K (Hartree): -491.138802
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1477.5973248271
Atomization energy at 298.15 K (kcal/mol): -1485.391614116
Atomization enthalpy at 298.15 K (kcal/mol): -1493.688538114
Atomization free energy at 298.15 K (kcal/mol): -1375.237429238