Molecule SMILES: CCC(C)N1C=NN=C1
Rotational constants A, B, C (GHz): 3.75112, 0.94312, 0.91033
Dipole moment mu (Debye): 6.3738
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1385.5385
Zero-point vibrational energy (Hartree): 0.171873
Internal energy at 0 K (Hartree): -399.352751
Internal energy at 298.15 K (Hartree): -399.343635
Enthalpy at 298.15 K (Hartree): -399.342691
Free energy at 298.15 K (Hartree): -399.387583
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1893.529115297
Atomization energy at 298.15 K (kcal/mol): -1905.5835631871
Atomization enthalpy at 298.15 K (kcal/mol): -1916.84546721
Atomization free energy at 298.15 K (kcal/mol): -1758.777832637