Molecule SMILES: CC(O)C1=NC=NC=N1
Rotational constants A, B, C (GHz): 3.68799, 1.25891, 1.01113
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1148.9869
Zero-point vibrational energy (Hartree): 0.125737
Internal energy at 0 K (Hartree): -434.119068
Internal energy at 298.15 K (Hartree): -434.111048
Enthalpy at 298.15 K (Hartree): -434.110104
Free energy at 298.15 K (Hartree): -434.152459
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1610.9003167151
Atomization energy at 298.15 K (kcal/mol): -1620.087675984
Atomization enthalpy at 298.15 K (kcal/mol): -1628.977595987
Atomization free energy at 298.15 K (kcal/mol): -1501.7306934581