Molecule SMILES: C1CC(O1)C1=CNC=N1
Rotational constants A, B, C (GHz): 4.72212, 1.07589, 0.96024
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1222.0731
Zero-point vibrational energy (Hartree): 0.138702
Internal energy at 0 K (Hartree): -418.023479
Internal energy at 298.15 K (Hartree): -418.01588
Enthalpy at 298.15 K (Hartree): -418.014936
Free energy at 298.15 K (Hartree): -418.056739
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1699.5215302581
Atomization energy at 298.15 K (kcal/mol): -1709.862251069
Atomization enthalpy at 298.15 K (kcal/mol): -1719.345167077
Atomization free energy at 298.15 K (kcal/mol): -1583.892329355