Molecule SMILES: CCc1c(ncn1C)C
Rotational constants A, B, C (GHz): 1.93822, 1.72323, 0.99066
Dipole moment mu (Debye): 3.6623
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1262.9637
Zero-point vibrational energy (Hartree): 0.182632
Internal energy at 0 K (Hartree): -383.325546
Internal energy at 298.15 K (Hartree): -383.315552
Enthalpy at 298.15 K (Hartree): -383.314608
Free energy at 298.15 K (Hartree): -383.360889
Heat capacity at 298.15 K (cal/mol K): 35.57
Atomization energy at 0 K (kcal/mol): -2025.061904296
Atomization energy at 298.15 K (kcal/mol): -2037.4545795371
Atomization enthalpy at 298.15 K (kcal/mol): -2049.309479565
Atomization free energy at 298.15 K (kcal/mol): -1884.2539047681