Molecule SMILES: CCC(C)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.66751, 0.91276, 0.8847
Dipole moment mu (Debye): 1.9362
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1443.6289
Zero-point vibrational energy (Hartree): 0.183772
Internal energy at 0 K (Hartree): -383.304997
Internal energy at 298.15 K (Hartree): -383.29563
Enthalpy at 298.15 K (Hartree): -383.294686
Free energy at 298.15 K (Hartree): -383.339949
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2012.167221855
Atomization energy at 298.15 K (kcal/mol): -2024.9533452391
Atomization enthalpy at 298.15 K (kcal/mol): -2036.808245267
Atomization free energy at 298.15 K (kcal/mol): -1871.1138663081