Molecule SMILES: CC1COC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.07048, 1.64802, 1.13835
Dipole moment mu (Debye): 5.039
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1022.1266
Zero-point vibrational energy (Hartree): 0.112874
Internal energy at 0 K (Hartree): -453.904032
Internal energy at 298.15 K (Hartree): -453.896492
Enthalpy at 298.15 K (Hartree): -453.895548
Free energy at 298.15 K (Hartree): -453.9394
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1488.234229886
Atomization energy at 298.15 K (kcal/mol): -1496.8342407311
Atomization enthalpy at 298.15 K (kcal/mol): -1505.131164729
Atomization free energy at 298.15 K (kcal/mol): -1387.0427560551