Molecule SMILES: N=C1OC2COC(=N)C12
Rotational constants A, B, C (GHz): 2.60331, 1.82532, 1.2327
Dipole moment mu (Debye): 4.1875
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 979.5225
Zero-point vibrational energy (Hartree): 0.114627
Internal energy at 0 K (Hartree): -453.956241
Internal energy at 298.15 K (Hartree): -453.949224
Enthalpy at 298.15 K (Hartree): -453.94828
Free energy at 298.15 K (Hartree): -453.988113
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1520.995847267
Atomization energy at 298.15 K (kcal/mol): -1529.924045319
Atomization enthalpy at 298.15 K (kcal/mol): -1538.220969317
Atomization free energy at 298.15 K (kcal/mol): -1417.610601972