Molecule SMILES: CC(O)C1=NC=NN=N1
Rotational constants A, B, C (GHz): 3.69249, 1.25925, 1.03115
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1124.851
Zero-point vibrational energy (Hartree): 0.112038
Internal energy at 0 K (Hartree): -450.101103
Internal energy at 298.15 K (Hartree): -450.092965
Enthalpy at 298.15 K (Hartree): -450.092021
Free energy at 298.15 K (Hartree): -450.134677
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1451.0229461861
Atomization energy at 298.15 K (kcal/mol): -1459.2470791401
Atomization enthalpy at 298.15 K (kcal/mol): -1467.544003138
Atomization free energy at 298.15 K (kcal/mol): -1348.3455310431