Molecule SMILES: N=C1OCC2OC=NC12
Rotational constants A, B, C (GHz): 3.00562, 1.8, 1.28697
Dipole moment mu (Debye): 3.7767
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 939.43
Zero-point vibrational energy (Hartree): 0.11575
Internal energy at 0 K (Hartree): -453.971554
Internal energy at 298.15 K (Hartree): -453.964799
Enthalpy at 298.15 K (Hartree): -453.963855
Free energy at 298.15 K (Hartree): -454.003393
Heat capacity at 298.15 K (cal/mol K): 25.409
Atomization energy at 0 K (kcal/mol): -1530.6048925841
Atomization energy at 298.15 K (kcal/mol): -1539.697497994
Atomization enthalpy at 298.15 K (kcal/mol): -1547.994421992
Atomization free energy at 298.15 K (kcal/mol): -1427.1989394921