Molecule SMILES: CCC(C)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.61254, 0.99138, 0.82973
Dipole moment mu (Debye): 3.2625
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1440.554
Zero-point vibrational energy (Hartree): 0.183843
Internal energy at 0 K (Hartree): -383.321984
Internal energy at 298.15 K (Hartree): -383.312707
Enthalpy at 298.15 K (Hartree): -383.311763
Free energy at 298.15 K (Hartree): -383.3565
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -2022.826717238
Atomization energy at 298.15 K (kcal/mol): -2035.6693164321
Atomization enthalpy at 298.15 K (kcal/mol): -2047.52421646
Atomization free energy at 298.15 K (kcal/mol): -1881.4997677671