Molecule SMILES: CN1C(=N)OC(O)=C1C
Rotational constants A, B, C (GHz): 2.35194, 1.68278, 0.99484
Dipole moment mu (Debye): 2.7777
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1156.363
Zero-point vibrational energy (Hartree): 0.134473
Internal energy at 0 K (Hartree): -455.171754
Internal energy at 298.15 K (Hartree): -455.162189
Enthalpy at 298.15 K (Hartree): -455.161245
Free energy at 298.15 K (Hartree): -455.206356
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1655.88957447
Atomization energy at 298.15 K (kcal/mol): -1664.995985078
Atomization enthalpy at 298.15 K (kcal/mol): -1674.478901086
Atomization free energy at 298.15 K (kcal/mol): -1540.846466973