Molecule SMILES: OC1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.74785, 1.80108, 1.26095
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 899.2344
Zero-point vibrational energy (Hartree): 0.108658
Internal energy at 0 K (Hartree): -415.912278
Internal energy at 298.15 K (Hartree): -415.905193
Enthalpy at 298.15 K (Hartree): -415.904248
Free energy at 298.15 K (Hartree): -415.943828
Heat capacity at 298.15 K (cal/mol K): 26.445
Atomization energy at 0 K (kcal/mol): -1397.256720048
Atomization energy at 298.15 K (kcal/mol): -1405.253067235
Atomization enthalpy at 298.15 K (kcal/mol): -1412.956995228
Atomization free energy at 298.15 K (kcal/mol): -1302.79653526