Molecule SMILES: N=C1OC2C1COC2=N
Rotational constants A, B, C (GHz): 3.37251, 1.49063, 1.20549
Dipole moment mu (Debye): 2.381
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1004.5763
Zero-point vibrational energy (Hartree): 0.114819
Internal energy at 0 K (Hartree): -453.95392
Internal energy at 298.15 K (Hartree): -453.946865
Enthalpy at 298.15 K (Hartree): -453.945921
Free energy at 298.15 K (Hartree): -453.985874
Heat capacity at 298.15 K (cal/mol K): 26.624
Atomization energy at 0 K (kcal/mol): -1519.539398878
Atomization energy at 298.15 K (kcal/mol): -1528.4437515881
Atomization enthalpy at 298.15 K (kcal/mol): -1536.740675586
Atomization free energy at 298.15 K (kcal/mol): -1416.2056093211