Molecule SMILES: O=C1NC2COC=NC12
Rotational constants A, B, C (GHz): 3.12316, 1.61132, 1.28696
Dipole moment mu (Debye): 5.0222
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 959.7135
Zero-point vibrational energy (Hartree): 0.115153
Internal energy at 0 K (Hartree): -453.969113
Internal energy at 298.15 K (Hartree): -453.962049
Enthalpy at 298.15 K (Hartree): -453.961105
Free energy at 298.15 K (Hartree): -454.000987
Heat capacity at 298.15 K (cal/mol K): 26.583
Atomization energy at 0 K (kcal/mol): -1529.073143115
Atomization energy at 298.15 K (kcal/mol): -1537.971848244
Atomization enthalpy at 298.15 K (kcal/mol): -1546.268772242
Atomization free energy at 298.15 K (kcal/mol): -1425.689152838