Molecule SMILES: CN(C=O)C(=N)OC
Rotational constants A, B, C (GHz): 4.64735, 1.29343, 1.04718
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1095.4424
Zero-point vibrational energy (Hartree): 0.129611
Internal energy at 0 K (Hartree): -417.087611
Internal energy at 298.15 K (Hartree): -417.078739
Enthalpy at 298.15 K (Hartree): -417.077795
Free energy at 298.15 K (Hartree): -417.121463
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1506.937135631
Atomization energy at 298.15 K (kcal/mol): -1515.589229723
Atomization enthalpy at 298.15 K (kcal/mol): -1524.479777235
Atomization free energy at 298.15 K (kcal/mol): -1400.550514789