Molecule SMILES: CC(O)C1OC(=N)C1N
Rotational constants A, B, C (GHz): 2.72468, 1.235, 0.93757
Dipole moment mu (Debye): 3.8623
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1266.2215
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -456.332903
Internal energy at 298.15 K (Hartree): -456.323214
Enthalpy at 298.15 K (Hartree): -456.32227
Free energy at 298.15 K (Hartree): -456.367489
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1756.6694023971
Atomization energy at 298.15 K (kcal/mol): -1767.475107377
Atomization enthalpy at 298.15 K (kcal/mol): -1778.144015395
Atomization free energy at 298.15 K (kcal/mol): -1628.245292984