Molecule SMILES: CC(O)C1=CN(C)N=N1
Rotational constants A, B, C (GHz): 4.30562, 0.95904, 0.89704
Dipole moment mu (Debye): 4.7295
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1357.6452
Zero-point vibrational energy (Hartree): 0.147527
Internal energy at 0 K (Hartree): -435.269337
Internal energy at 298.15 K (Hartree): -435.260102
Enthalpy at 298.15 K (Hartree): -435.259158
Free energy at 298.15 K (Hartree): -435.304637
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -1704.8528467221
Atomization energy at 298.15 K (kcal/mol): -1715.0548880441
Atomization enthalpy at 298.15 K (kcal/mol): -1725.130800057
Atomization free energy at 298.15 K (kcal/mol): -1583.510176374