Molecule SMILES: C1C2OC=NC1C1OC21
Rotational constants A, B, C (GHz): 3.16967, 1.94965, 1.67725
Dipole moment mu (Debye): 1.0993
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 830.5386
Zero-point vibrational energy (Hartree): 0.128242
Internal energy at 0 K (Hartree): -437.879631
Internal energy at 298.15 K (Hartree): -437.873714
Enthalpy at 298.15 K (Hartree): -437.87277
Free energy at 298.15 K (Hartree): -437.909621
Heat capacity at 298.15 K (cal/mol K): 24.873
Atomization energy at 0 K (kcal/mol): -1621.5265541211
Atomization energy at 298.15 K (kcal/mol): -1632.0341923261
Atomization enthalpy at 298.15 K (kcal/mol): -1640.924112329
Atomization free energy at 298.15 K (kcal/mol): -1510.5829629211