Molecule SMILES: CCC(O)C1=CN=NN1
Rotational constants A, B, C (GHz): 4.17079, 0.97335, 0.81433
Dipole moment mu (Debye): 4.3155
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1386.5986
Zero-point vibrational energy (Hartree): 0.148483
Internal energy at 0 K (Hartree): -435.268016
Internal energy at 298.15 K (Hartree): -435.259205
Enthalpy at 298.15 K (Hartree): -435.258261
Free energy at 298.15 K (Hartree): -435.302266
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1704.0239073331
Atomization energy at 298.15 K (kcal/mol): -1714.492012471
Atomization enthalpy at 298.15 K (kcal/mol): -1724.567924484
Atomization free energy at 298.15 K (kcal/mol): -1582.022352535