Molecule SMILES: Cc1cn(c(c1C)C)C
Rotational constants A, B, C (GHz): 2.36246, 1.48332, 0.93231
Dipole moment mu (Debye): 1.7567
Isotropic polarizability alpha (Bohr^3): 92.19
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1324.6875
Zero-point vibrational energy (Hartree): 0.192685
Internal energy at 0 K (Hartree): -367.268314
Internal energy at 298.15 K (Hartree): -367.257627
Enthalpy at 298.15 K (Hartree): -367.256683
Free energy at 298.15 K (Hartree): -367.303991
Heat capacity at 298.15 K (cal/mol K): 38.086
Atomization energy at 0 K (kcal/mol): -2137.752480552
Atomization energy at 298.15 K (kcal/mol): -2150.5994723091
Atomization enthalpy at 298.15 K (kcal/mol): -2163.047368342
Atomization free energy at 298.15 K (kcal/mol): -1990.776695063