Molecule SMILES: NC(=O)C1COC(N)=N1
Rotational constants A, B, C (GHz): 3.41459, 1.19181, 0.96233
Dipole moment mu (Debye): 3.6312
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1186.315
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -471.265621
Internal energy at 298.15 K (Hartree): -471.257086
Enthalpy at 298.15 K (Hartree): -471.256142
Free energy at 298.15 K (Hartree): -471.299545
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1566.1877904291
Atomization energy at 298.15 K (kcal/mol): -1575.051355054
Atomization enthalpy at 298.15 K (kcal/mol): -1583.941275057
Atomization free energy at 298.15 K (kcal/mol): -1457.0966057971