Molecule SMILES: CCC(C)N1N=CC=N1
Rotational constants A, B, C (GHz): 3.71113, 0.99572, 0.95395
Dipole moment mu (Debye): 0.7613
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1348.9691
Zero-point vibrational energy (Hartree): 0.17226
Internal energy at 0 K (Hartree): -399.34778
Internal energy at 298.15 K (Hartree): -399.338721
Enthalpy at 298.15 K (Hartree): -399.337777
Free energy at 298.15 K (Hartree): -399.382647
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1890.409768058
Atomization energy at 298.15 K (kcal/mol): -1902.4999839611
Atomization enthalpy at 298.15 K (kcal/mol): -1913.761887984
Atomization free energy at 298.15 K (kcal/mol): -1755.6804482131