Molecule SMILES: CC1OC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.54808, 1.93917, 1.3378
Dipole moment mu (Debye): 1.6792
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 879.0754
Zero-point vibrational energy (Hartree): 0.108326
Internal energy at 0 K (Hartree): -415.927298
Internal energy at 298.15 K (Hartree): -415.920163
Enthalpy at 298.15 K (Hartree): -415.919218
Free energy at 298.15 K (Hartree): -415.958828
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1406.681905228
Atomization energy at 298.15 K (kcal/mol): -1414.646876965
Atomization enthalpy at 298.15 K (kcal/mol): -1422.350804958
Atomization free energy at 298.15 K (kcal/mol): -1312.20917026