Molecule SMILES: OC1C2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.74621, 1.87648, 1.8281
Dipole moment mu (Debye): 3.2222
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 787.5329
Zero-point vibrational energy (Hartree): 0.119831
Internal energy at 0 K (Hartree): -399.793451
Internal energy at 298.15 K (Hartree): -399.78657
Enthalpy at 298.15 K (Hartree): -399.785626
Free energy at 298.15 K (Hartree): -399.824576
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1471.2958794491
Atomization energy at 298.15 K (kcal/mol): -1480.309418725
Atomization enthalpy at 298.15 K (kcal/mol): -1488.606970232
Atomization free energy at 298.15 K (kcal/mol): -1370.1916293691