Molecule SMILES: CN1CC(O)C(=O)C1=N
Rotational constants A, B, C (GHz): 2.55494, 1.53467, 0.99249
Dipole moment mu (Debye): 2.5507
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1156.096
Zero-point vibrational energy (Hartree): 0.135989
Internal energy at 0 K (Hartree): -455.170593
Internal energy at 298.15 K (Hartree): -455.161648
Enthalpy at 298.15 K (Hartree): -455.160704
Free energy at 298.15 K (Hartree): -455.204531
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1655.161036521
Atomization energy at 298.15 K (kcal/mol): -1664.656502709
Atomization enthalpy at 298.15 K (kcal/mol): -1674.139418717
Atomization free energy at 298.15 K (kcal/mol): -1539.701263048