Molecule SMILES: CCC(C)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.83774, 0.99411, 0.85236
Dipole moment mu (Debye): 2.422
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1402.5052
Zero-point vibrational energy (Hartree): 0.172397
Internal energy at 0 K (Hartree): -399.368675
Internal energy at 298.15 K (Hartree): -399.359523
Enthalpy at 298.15 K (Hartree): -399.358579
Free energy at 298.15 K (Hartree): -399.403485
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1903.521568613
Atomization energy at 298.15 K (kcal/mol): -1915.5534261791
Atomization enthalpy at 298.15 K (kcal/mol): -1926.815330202
Atomization free energy at 298.15 K (kcal/mol): -1768.7564807551