Molecule SMILES: CC1=C(C)C(=O)ON=N1
Rotational constants A, B, C (GHz): 2.34453, 1.84874, 1.04691
Dipole moment mu (Debye): 4.8107
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1082.438
Zero-point vibrational energy (Hartree): 0.109847
Internal energy at 0 K (Hartree): -453.941466
Internal energy at 298.15 K (Hartree): -453.932732
Enthalpy at 298.15 K (Hartree): -453.931788
Free energy at 298.15 K (Hartree): -453.975542
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1511.7244017921
Atomization energy at 298.15 K (kcal/mol): -1519.575166891
Atomization enthalpy at 298.15 K (kcal/mol): -1527.8720908891
Atomization free energy at 298.15 K (kcal/mol): -1409.7221863331