Molecule SMILES: CCC(C)N1C=NN=N1
Rotational constants A, B, C (GHz): 3.73999, 0.99422, 0.90869
Dipole moment mu (Debye): 6.1807
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1348.2692
Zero-point vibrational energy (Hartree): 0.159721
Internal energy at 0 K (Hartree): -415.381424
Internal energy at 298.15 K (Hartree): -415.37244
Enthalpy at 298.15 K (Hartree): -415.371496
Free energy at 298.15 K (Hartree): -415.416666
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1762.91750951
Atomization energy at 298.15 K (kcal/mol): -1774.165608335
Atomization enthalpy at 298.15 K (kcal/mol): -1784.834516353
Atomization free energy at 298.15 K (kcal/mol): -1634.8008795071