Molecule SMILES: CC(O)C1=COC(N)=N1
Rotational constants A, B, C (GHz): 3.55329, 1.03674, 0.94723
Dipole moment mu (Debye): 2.8354
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1281.6558
Zero-point vibrational energy (Hartree): 0.136351
Internal energy at 0 K (Hartree): -455.181977
Internal energy at 298.15 K (Hartree): -455.17316
Enthalpy at 298.15 K (Hartree): -455.172216
Free energy at 298.15 K (Hartree): -455.215651
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1662.3045989771
Atomization energy at 298.15 K (kcal/mol): -1671.8803863171
Atomization enthalpy at 298.15 K (kcal/mol): -1681.363302325
Atomization free energy at 298.15 K (kcal/mol): -1546.679163128