Molecule SMILES: OCC(O)C1=NNN=C1
Rotational constants A, B, C (GHz): 4.21548, 0.96094, 0.86895
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1298.0974
Zero-point vibrational energy (Hartree): 0.126204
Internal energy at 0 K (Hartree): -471.197012
Internal energy at 298.15 K (Hartree): -471.188703
Enthalpy at 298.15 K (Hartree): -471.187758
Free energy at 298.15 K (Hartree): -471.231033
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1523.135025448
Atomization energy at 298.15 K (kcal/mol): -1532.140407107
Atomization enthalpy at 298.15 K (kcal/mol): -1541.029699601
Atomization free energy at 298.15 K (kcal/mol): -1414.1047091891