Molecule SMILES: CC(O)CC1=NON=N1
Rotational constants A, B, C (GHz): 4.39738, 0.95061, 0.87098
Dipole moment mu (Debye): 3.7984
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1323.4275
Zero-point vibrational energy (Hartree): 0.122641
Internal energy at 0 K (Hartree): -471.15231
Internal energy at 298.15 K (Hartree): -471.143704
Enthalpy at 298.15 K (Hartree): -471.142759
Free energy at 298.15 K (Hartree): -471.186472
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1495.08411813
Atomization energy at 298.15 K (kcal/mol): -1503.9031296161
Atomization enthalpy at 298.15 K (kcal/mol): -1512.7924221101
Atomization free energy at 298.15 K (kcal/mol): -1386.1422806401