Molecule SMILES: NC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 3.41292, 1.8864, 1.29601
Dipole moment mu (Debye): 1.3345
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 888.401
Zero-point vibrational energy (Hartree): 0.108148
Internal energy at 0 K (Hartree): -415.891675
Internal energy at 298.15 K (Hartree): -415.884326
Enthalpy at 298.15 K (Hartree): -415.883382
Free energy at 298.15 K (Hartree): -415.923809
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1384.3281521211
Atomization energy at 298.15 K (kcal/mol): -1392.158836932
Atomization enthalpy at 298.15 K (kcal/mol): -1399.863392434
Atomization free energy at 298.15 K (kcal/mol): -1290.234432589