Molecule SMILES: CC(O)CC1=CNN=N1
Rotational constants A, B, C (GHz): 4.43059, 0.92446, 0.79753
Dipole moment mu (Debye): 4.214
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1415.0687
Zero-point vibrational energy (Hartree): 0.148227
Internal energy at 0 K (Hartree): -435.27042
Internal energy at 298.15 K (Hartree): -435.261624
Enthalpy at 298.15 K (Hartree): -435.26068
Free energy at 298.15 K (Hartree): -435.304704
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1705.5324389691
Atomization energy at 298.15 K (kcal/mol): -1716.009956742
Atomization enthalpy at 298.15 K (kcal/mol): -1726.085868755
Atomization free energy at 298.15 K (kcal/mol): -1583.5522194771