Molecule SMILES: CN1C(=N)COCC1=O
Rotational constants A, B, C (GHz): 2.14998, 1.96449, 1.06519
Dipole moment mu (Debye): 2.4888
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1088.4208
Zero-point vibrational energy (Hartree): 0.137493
Internal energy at 0 K (Hartree): -455.185472
Internal energy at 298.15 K (Hartree): -455.177207
Enthalpy at 298.15 K (Hartree): -455.176263
Free energy at 298.15 K (Hartree): -455.218635
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1664.497742932
Atomization energy at 298.15 K (kcal/mol): -1674.41991524
Atomization enthalpy at 298.15 K (kcal/mol): -1683.902831248
Atomization free energy at 298.15 K (kcal/mol): -1548.551649984