Molecule SMILES: c1c2c(no1)COC=N2
Rotational constants A, B, C (GHz): 3.8914, 1.63116, 1.15771
Dipole moment mu (Debye): 1.6988
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 948.9994
Zero-point vibrational energy (Hartree): 0.092131
Internal energy at 0 K (Hartree): -452.742043
Internal energy at 298.15 K (Hartree): -452.735697
Enthalpy at 298.15 K (Hartree): -452.734753
Free energy at 298.15 K (Hartree): -452.773805
Heat capacity at 298.15 K (cal/mol K): 23.652
Atomization energy at 0 K (kcal/mol): -1386.9272943991
Atomization energy at 298.15 K (kcal/mol): -1394.499445502
Atomization enthalpy at 298.15 K (kcal/mol): -1401.61037749
Atomization free energy at 298.15 K (kcal/mol): -1296.843984886