Molecule SMILES: OCC1NC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.23986, 1.47643, 0.94792
Dipole moment mu (Debye): 2.1378
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1184.9105
Zero-point vibrational energy (Hartree): 0.12604
Internal energy at 0 K (Hartree): -471.262249
Internal energy at 298.15 K (Hartree): -471.253821
Enthalpy at 298.15 K (Hartree): -471.252877
Free energy at 298.15 K (Hartree): -471.295728
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1564.071830081
Atomization energy at 298.15 K (kcal/mol): -1573.002538169
Atomization enthalpy at 298.15 K (kcal/mol): -1581.892458172
Atomization free energy at 298.15 K (kcal/mol): -1454.701403944