Molecule SMILES: CCc1cn(nc1C)C
Rotational constants A, B, C (GHz): 2.71897, 1.18661, 0.89266
Dipole moment mu (Debye): 1.9383
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1388.2228
Zero-point vibrational energy (Hartree): 0.182326
Internal energy at 0 K (Hartree): -383.31057
Internal energy at 298.15 K (Hartree): -383.300441
Enthalpy at 298.15 K (Hartree): -383.299497
Free energy at 298.15 K (Hartree): -383.346665
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -2015.664329512
Atomization energy at 298.15 K (kcal/mol): -2027.972291038
Atomization enthalpy at 298.15 K (kcal/mol): -2039.827191066
Atomization free energy at 298.15 K (kcal/mol): -1875.328216752