Molecule SMILES: C(C1CO1)C1=NNN=C1
Rotational constants A, B, C (GHz): 5.21457, 0.94452, 0.83496
Dipole moment mu (Debye): 1.89
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1322.4853
Zero-point vibrational energy (Hartree): 0.126522
Internal energy at 0 K (Hartree): -434.046639
Internal energy at 298.15 K (Hartree): -434.038965
Enthalpy at 298.15 K (Hartree): -434.038021
Free energy at 298.15 K (Hartree): -434.080227
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1565.4504673541
Atomization energy at 298.15 K (kcal/mol): -1574.854944737
Atomization enthalpy at 298.15 K (kcal/mol): -1583.74486474
Atomization free energy at 298.15 K (kcal/mol): -1456.40446337