Molecule SMILES: CCn1c(nnc1C)C
Rotational constants A, B, C (GHz): 1.89146, 1.87959, 1.02939
Dipole moment mu (Debye): 5.8915
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1210.6376
Zero-point vibrational energy (Hartree): 0.17083
Internal energy at 0 K (Hartree): -399.371331
Internal energy at 298.15 K (Hartree): -399.361713
Enthalpy at 298.15 K (Hartree): -399.360769
Free energy at 298.15 K (Hartree): -399.405871
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1905.188232517
Atomization energy at 298.15 K (kcal/mol): -1916.927670889
Atomization enthalpy at 298.15 K (kcal/mol): -1928.189574912
Atomization free energy at 298.15 K (kcal/mol): -1770.253717229