Molecule SMILES: C(C1CO1)C1=CNC=N1
Rotational constants A, B, C (GHz): 5.17581, 0.94108, 0.82386
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1352.2897
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -418.021749
Internal energy at 298.15 K (Hartree): -418.013891
Enthalpy at 298.15 K (Hartree): -418.012947
Free energy at 298.15 K (Hartree): -418.055453
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1698.4359396881
Atomization energy at 298.15 K (kcal/mol): -1708.614135668
Atomization enthalpy at 298.15 K (kcal/mol): -1718.097051676
Atomization free energy at 298.15 K (kcal/mol): -1583.085352781