Molecule SMILES: OC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 3.49649, 2.03931, 1.33576
Dipole moment mu (Debye): 2.7723
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 847.633
Zero-point vibrational energy (Hartree): 0.09559
Internal energy at 0 K (Hartree): -435.752156
Internal energy at 298.15 K (Hartree): -435.745112
Enthalpy at 298.15 K (Hartree): -435.744168
Free energy at 298.15 K (Hartree): -435.783623
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1309.0496624451
Atomization energy at 298.15 K (kcal/mol): -1316.183184757
Atomization enthalpy at 298.15 K (kcal/mol): -1323.294744254
Atomization free energy at 298.15 K (kcal/mol): -1221.274958543