Molecule SMILES: O=C1OCC2N=CNC12
Rotational constants A, B, C (GHz): 2.76443, 1.93768, 1.3334
Dipole moment mu (Debye): 2.277
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 917.25
Zero-point vibrational energy (Hartree): 0.116434
Internal energy at 0 K (Hartree): -453.997607
Internal energy at 298.15 K (Hartree): -453.990959
Enthalpy at 298.15 K (Hartree): -453.990015
Free energy at 298.15 K (Hartree): -454.029006
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1546.9533845611
Atomization energy at 298.15 K (kcal/mol): -1556.113133434
Atomization enthalpy at 298.15 K (kcal/mol): -1564.4100574321
Atomization free energy at 298.15 K (kcal/mol): -1443.2713275091