Molecule SMILES: CC1OCC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.87806, 1.45942, 1.01369
Dipole moment mu (Debye): 4.1548
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1132.731
Zero-point vibrational energy (Hartree): 0.123474
Internal energy at 0 K (Hartree): -475.0442
Internal energy at 298.15 K (Hartree): -475.035945
Enthalpy at 298.15 K (Hartree): -475.035001
Free energy at 298.15 K (Hartree): -475.077645
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1588.1192299791
Atomization energy at 298.15 K (kcal/mol): -1597.1591246331
Atomization enthalpy at 298.15 K (kcal/mol): -1606.0490446361
Atomization free energy at 298.15 K (kcal/mol): -1479.087658702