Molecule SMILES: CC(O)CC1=NNN=N1
Rotational constants A, B, C (GHz): 4.46977, 0.89836, 0.89021
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1356.0349
Zero-point vibrational energy (Hartree): 0.136458
Internal energy at 0 K (Hartree): -451.313908
Internal energy at 298.15 K (Hartree): -451.305161
Enthalpy at 298.15 K (Hartree): -451.304217
Free energy at 298.15 K (Hartree): -451.34864
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1584.2173790171
Atomization energy at 298.15 K (kcal/mol): -1593.836464478
Atomization enthalpy at 298.15 K (kcal/mol): -1603.319380486
Atomization free energy at 298.15 K (kcal/mol): -1468.895657524