Molecule SMILES: CC(=O)C1COC(N)=N1
Rotational constants A, B, C (GHz): 3.23804, 1.16925, 0.96362
Dipole moment mu (Debye): 1.9769
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1228.2665
Zero-point vibrational energy (Hartree): 0.135822
Internal energy at 0 K (Hartree): -455.190445
Internal energy at 298.15 K (Hartree): -455.181437
Enthalpy at 298.15 K (Hartree): -455.180492
Free energy at 298.15 K (Hartree): -455.225624
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1667.6183451891
Atomization energy at 298.15 K (kcal/mol): -1677.0742783101
Atomization enthalpy at 298.15 K (kcal/mol): -1686.5565668091
Atomization free energy at 298.15 K (kcal/mol): -1552.937310385