Molecule SMILES: OC1COC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.99314, 1.36436, 0.9973
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1132.6581
Zero-point vibrational energy (Hartree): 0.124292
Internal energy at 0 K (Hartree): -475.051719
Internal energy at 298.15 K (Hartree): -475.043659
Enthalpy at 298.15 K (Hartree): -475.042715
Free energy at 298.15 K (Hartree): -475.084809
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1592.83747015
Atomization energy at 298.15 K (kcal/mol): -1601.999729059
Atomization enthalpy at 298.15 K (kcal/mol): -1610.889649062
Atomization free energy at 298.15 K (kcal/mol): -1483.583133178